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Chemical ID: 4707100
Chemical ID:
4707100
Name [?]:
methyl 1-benzoyl-4-hydroxy-pyrrolidine-2-carboxylate
SMILES [?]:
COC(=O)C1CC(CN1C(=O)c2ccccc2)O
InChi [?]:
InChI=1/C13H15NO4/c1-18-13(17)11-7-10(15)8-14(11)12(16)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,6,8,12,7,5,10,3,9,18,11,4,2/E:(3,4)(5,6)/rA:18cCOCOCCCCNCOCCCCCCO/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.24694 |
Area: | 421.172 |
Solvation: | -4.28235 |
Coulombic: | -52.8793 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 249.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.85 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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