ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate

C15H19NO3 — CID 102082926

IUPACethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1
InChIInChI=1S/C15H19NO3/c1-3-19-15(18)13-9-12(10(2)17)14(16-13)11-7-5-4-6-8-11/h4-8,12-14,16H,3,9H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyKFFVSEUUMZHXGA-RDBSUJKOSA-N
MW261.32 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 102082926) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID102082926
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1
InChIInChI=1S/C15H19NO3/c1-3-19-15(18)13-9-12(10(2)17)14(16-13)11-7-5-4-6-8-11/h4-8,12-14,16H,3,9H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyKFFVSEUUMZHXGA-RDBSUJKOSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
CID 139254814
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101070020
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
CID 66916373
4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
CID 30772136
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate
CID 142499073

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate (CID 102082926) is ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1.
What is the InChIKey of ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is KFFVSEUUMZHXGA-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-19-15(18)13-9-12(10(2)17)14(16-13)11-7-5-4-6-8-11/h4-8,12-14,16H,3,9H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).