(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one

C16H21NO2 — CID 67492991

IUPAC(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one
SMILESCC(C)CC(=O)[C@@H]1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyJZGXOFYNMYWVNZ-AWEZNQCLSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds5

About (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one

(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one (PubChem CID 67492991) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one
PubChem CID67492991
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one
SMILESCC(C)CC(=O)[C@@H]1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyJZGXOFYNMYWVNZ-AWEZNQCLSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(cyclopropylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 166256008
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
3-acetyl-1-benzylazetidin-2-one
CID 13222627
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
1-benzyl-3-(3-hydroxypentan-3-yl)pyrrolidin-2-one
CID 166943014
(3S)-3-methyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 97284261
N-(1-benzyl-2-oxopyrrolidin-3-yl)-3-piperidin-4-ylbutanamide
CID 119757834
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one (CID 67492991) is (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one is CC(C)CC(=O)[C@@H]1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one?
The InChIKey is JZGXOFYNMYWVNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one?
(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one is sourced from PubChem (CID 67492991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).