2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide

C16H22N2O2 — CID 46903028

IUPAC2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)CC1(C)C
InChIInChI=1S/C16H22N2O2/c1-16(2)11-18(10-12-7-5-4-6-8-12)15(20)13(16)9-14(19)17-3/h4-8,13H,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyYTAGAYMTOKYZPG-CYBMUJFWSA-N
MW274.36 g/mol
LogP1.81
Rot. Bonds4

About 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide

2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 46903028) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID46903028
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)CC1(C)C
InChIInChI=1S/C16H22N2O2/c1-16(2)11-18(10-12-7-5-4-6-8-12)15(20)13(16)9-14(19)17-3/h4-8,13H,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyYTAGAYMTOKYZPG-CYBMUJFWSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide (CID 46903028) is 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)CC1(C)C.
What is the InChIKey of 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is YTAGAYMTOKYZPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2)11-18(10-12-7-5-4-6-8-12)15(20)13(16)9-14(19)17-3/h4-8,13H,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1.
What are the key properties of 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 274.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 46903028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).