ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate

C20H21NO3 — CID 154608636

IUPACethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyQMONHHGSNOSVFC-QZTJIDSGSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds5

About ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 154608636) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID154608636
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyQMONHHGSNOSVFC-QZTJIDSGSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate (CID 154608636) is ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is QMONHHGSNOSVFC-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 154608636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).