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Chemical ID: 6672667
Chemical ID:
6672667
Name [?]:
3-(2,4-dimethyl-5-tert-butoxycarbonyl-1H-pyrrol-3-yl)propanoic acid
SMILES [?]:
Cc1c(c([nH]c1C(=O)OC(C)(C)C)C)CCC(=O)O
InChi [?]:
InChI=1/C14H21NO4/c1-8-10(6-7-11(16)17)9(2)15-12(8)13(18)19-14(3,4)5/h15H,6-7H2,1-5H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,14,11,12,13,15,16,2,4,3,17,6,7,10,5,18,19,8,9/E:(3,4,5)(16,17)/rA:19nCCCCNCCOOCCCCCCCCOO/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s10;s10;s4;s3;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3547 |
Area: | 477.248 |
Solvation: | -2.5765 |
Coulombic: | -57.0417 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 267.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.96 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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