(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one

C22H31NO2 — CID 102281560

IUPAC(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)[C@@H](CC2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H31NO2/c1-22(2,3)21(25)23-19(17-12-8-5-9-13-17)15-18(20(23)24)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18-19H,4,6-7,10-11,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyGTSMJUSQHZIVFQ-OALUTQOASA-N
MW341.50 g/mol
LogP5.12
Rot. Bonds3

About (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one

(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one (PubChem CID 102281560) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one
PubChem CID102281560
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)[C@@H](CC2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H31NO2/c1-22(2,3)21(25)23-19(17-12-8-5-9-13-17)15-18(20(23)24)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18-19H,4,6-7,10-11,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyGTSMJUSQHZIVFQ-OALUTQOASA-N
XLogP5.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one (CID 102281560) is (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one is CC(C)(C)C(=O)N1C(=O)[C@@H](CC2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one?
The InChIKey is GTSMJUSQHZIVFQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H31NO2/c1-22(2,3)21(25)23-19(17-12-8-5-9-13-17)15-18(20(23)24)14-16-10-6-4-7-11-16/h5,8-9,12-13,16,18-19H,4,6-7,10-11,14-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one?
(3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one has a molecular weight of 341.50 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(cyclohexylmethyl)-1-(2,2-dimethylpropanoyl)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 102281560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).