ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate

C21H20N2O3 — CID 11439451

IUPACethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(15-22)18(17-11-7-4-8-12-17)13-19(24)23(21)14-16-9-5-3-6-10-16/h3-12,18H,2,13-14H2,1H3/t18-,21-/m0/s1
InChIKeySEFDZSLLLYCJFH-RXVVDRJESA-N
MW348.40 g/mol
LogP3.03
Rot. Bonds5

About ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate

ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 11439451) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID11439451
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(15-22)18(17-11-7-4-8-12-17)13-19(24)23(21)14-16-9-5-3-6-10-16/h3-12,18H,2,13-14H2,1H3/t18-,21-/m0/s1
InChIKeySEFDZSLLLYCJFH-RXVVDRJESA-N
XLogP3.03
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 11439451) is ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is SEFDZSLLLYCJFH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-20(25)21(15-22)18(17-11-7-4-8-12-17)13-19(24)23(21)14-16-9-5-3-6-10-16/h3-12,18H,2,13-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate?
ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzyl-2-cyano-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11439451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).