ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate

C19H19NO3 — CID 129438808

IUPACethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-23-19(22)16-15(13-9-5-3-6-10-13)17(20-18(16)21)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3,(H,20,21)/t15-,16+,17-/m1/s1
InChIKeyIQRDZUDYQJFSSK-IXDOHACOSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds4

About ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate

ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate (PubChem CID 129438808) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
PubChem CID129438808
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-23-19(22)16-15(13-9-5-3-6-10-13)17(20-18(16)21)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3,(H,20,21)/t15-,16+,17-/m1/s1
InChIKeyIQRDZUDYQJFSSK-IXDOHACOSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682096

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate (CID 129438808) is ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate?
The InChIKey is IQRDZUDYQJFSSK-IXDOHACOSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-23-19(22)16-15(13-9-5-3-6-10-13)17(20-18(16)21)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3,(H,20,21)/t15-,16+,17-/m1/s1.
What are the key properties of ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate?
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 129438808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).