ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

C14H17NO3 — CID 67206657

IUPACethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(C)[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)/t9?,11-,12-/m0/s1
InChIKeyWVWCPWNZJHBXJB-WEBCLNCGSA-N
MW247.29 g/mol
LogP1.47
Rot. Bonds3

About ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 67206657) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID67206657
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(C)[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)/t9?,11-,12-/m0/s1
InChIKeyWVWCPWNZJHBXJB-WEBCLNCGSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 67206657) is ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is WVWCPWNZJHBXJB-WEBCLNCGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)/t9?,11-,12-/m0/s1.
What are the key properties of ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 67206657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).