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Chemical ID: 7970126
Chemical ID:
7970126
Name [?]:
5-oxo-1-[(3-propoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILES [?]:
CCCOc1cccc(c1)CN2C[C@H](CC2=O)C(=O)O
InChi [?]:
InChI=1/C15H19NO4/c1-2-6-20-13-5-3-4-11(7-13)9-16-10-12(15(18)19)8-14(16)17/h3-5,7,12H,2,6,8-10H2,1H3,(H,18,19)/t12-/m0/s1
InChi Info:
AuxInfo=1/1/N:1,2,7,8,6,3,10,15,11,13,9,14,5,16,18,12,17,19,20,4/E:(18,19)/it:im/rA:20cCCCOCCCCCCCNCCCCOCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s12;s13;s14;s12s15;d16;s14;d18;s18;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;.7376,-1.9263,-1.2646;1.3826,-2.3042,-2.3996;1.8725,-1.3438,-3.273;2.5281,-1.7304,-4.4256;2.6964,-3.0733,-4.7095;2.2087,-4.0321,-3.8411;1.5573,-3.6506,-2.684;2.3934,-5.4947,-4.1538;3.6547,-5.9626,-3.5737;4.9477,-5.9299,-4.2674;5.8632,-6.8919,-3.4783;5.2153,-6.8634,-2.0746;3.7775,-6.4718,-2.3358;2.8669,-6.6047,-1.5459;7.2772,-6.3728,-3.4302;7.5562,-5.3288,-3.9706;8.2267,-7.0704,-2.7871;
Chemical Details
Atom Count
Formula: | C15H19NO4 |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.68558 |
Area: | 487.225 |
Solvation: | -4.49504 |
Coulombic: | -48.5528 |
Bond Count [?]
All: | 40 |
Single: | 35 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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