3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C27H29NO — CID 59741224

IUPAC3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1ccccc1CC1(Cc2ccccc2)CCN([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C27H29NO/c1-21-11-9-10-16-25(21)20-27(19-23-12-5-3-6-13-23)17-18-28(26(27)29)22(2)24-14-7-4-8-15-24/h3-16,22H,17-20H2,1-2H3/t22-,27?/m0/s1
InChIKeyKEGCZUWMEKPOFB-YMQLSTQVSA-N
MW383.54 g/mol
LogP5.76
Rot. Bonds6

About 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 59741224) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID59741224
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1ccccc1CC1(Cc2ccccc2)CCN([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C27H29NO/c1-21-11-9-10-16-25(21)20-27(19-23-12-5-3-6-13-23)17-18-28(26(27)29)22(2)24-14-7-4-8-15-24/h3-16,22H,17-20H2,1-2H3/t22-,27?/m0/s1
InChIKeyKEGCZUWMEKPOFB-YMQLSTQVSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 59741224) is 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is Cc1ccccc1CC1(Cc2ccccc2)CCN([C@@H](C)c2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is KEGCZUWMEKPOFB-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H29NO/c1-21-11-9-10-16-25(21)20-27(19-23-12-5-3-6-13-23)17-18-28(26(27)29)22(2)24-14-7-4-8-15-24/h3-16,22H,17-20H2,1-2H3/t22-,27?/m0/s1.
What are the key properties of 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 383.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 59741224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).