(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C21H25NO — CID 59741151

IUPAC(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1C[C@H]1CCN([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C21H25NO/c1-15-8-7-9-16(2)20(15)14-19-12-13-22(21(19)23)17(3)18-10-5-4-6-11-18/h4-11,17,19H,12-14H2,1-3H3/t17-,19+/m0/s1
InChIKeyASCHGEWQWXHBQN-PKOBYXMFSA-N
MW307.44 g/mol
LogP4.46
Rot. Bonds4

About (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 59741151) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID59741151
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1C[C@H]1CCN([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C21H25NO/c1-15-8-7-9-16(2)20(15)14-19-12-13-22(21(19)23)17(3)18-10-5-4-6-11-18/h4-11,17,19H,12-14H2,1-3H3/t17-,19+/m0/s1
InChIKeyASCHGEWQWXHBQN-PKOBYXMFSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 59741151) is (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is Cc1cccc(C)c1C[C@H]1CCN([C@@H](C)c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is ASCHGEWQWXHBQN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H25NO/c1-15-8-7-9-16(2)20(15)14-19-12-13-22(21(19)23)17(3)18-10-5-4-6-11-18/h4-11,17,19H,12-14H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 307.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 59741151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).