ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate

C26H29NO5 — CID 101478837

IUPACethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO5/c1-4-31-26(30)23-16-22(19(3)28)25(21-13-9-6-10-14-21)27(23)18(2)15-24(29)32-17-20-11-7-5-8-12-20/h5-15,22-23,25H,4,16-17H2,1-3H3/b18-15+/t22-,23-,25+/m1/s1
InChIKeyKPTQXUHNOFAHRO-LHJFDVABSA-N
MW435.52 g/mol
LogP4.22
Rot. Bonds8

About ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 101478837) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID101478837
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Nameethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO5/c1-4-31-26(30)23-16-22(19(3)28)25(21-13-9-6-10-14-21)27(23)18(2)15-24(29)32-17-20-11-7-5-8-12-20/h5-15,22-23,25H,4,16-17H2,1-3H3/b18-15+/t22-,23-,25+/m1/s1
InChIKeyKPTQXUHNOFAHRO-LHJFDVABSA-N
XLogP4.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 71517961
2-O-benzyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 101254393
ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate
CID 101478832
2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101478833
3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978763
tert-butyl (5Z)-1-benzyl-5-[5-(2-methyl-1,3-dioxolan-2-yl)-1-oxo-1-phenylmethoxypentan-2-ylidene]pyrrolidine-2-carboxylate
CID 21724179
6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate
CID 100932198
benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate
CID 135761980
CID 154724836
CID 154724836
(2s,3Ar,7ar)-1-benzyl-6-oxo-octahydroindole-2-carboxylic acid benzyl ester
CID 10861407
benzyl (2S,3aS,7aS)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11057574
benzyl (3aS,7aS)-1-benzyl-6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indole-2-carboxylate
CID 60016876

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate (CID 101478837) is ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@H](C(C)=O)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is KPTQXUHNOFAHRO-LHJFDVABSA-N. The full InChI is InChI=1S/C26H29NO5/c1-4-31-26(30)23-16-22(19(3)28)25(21-13-9-6-10-14-21)27(23)18(2)15-24(29)32-17-20-11-7-5-8-12-20/h5-15,22-23,25H,4,16-17H2,1-3H3/b18-15+/t22-,23-,25+/m1/s1.
What are the key properties of ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate?
ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 101478837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).