3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one

C21H39N3O3 — CID 158680886

IUPAC3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CCNC1=O.CC(C)[C@@H]1CCNC1=O.CC(C)[C@H]1CCNC1=O
InChIInChI=1S/3C7H13NO/c3*1-5(2)6-3-4-8-7(6)9/h3*5-6H,3-4H2,1-2H3,(H,8,9)/t2*6-;/m10./s1
InChIKeyIFCOFAPQQFXAQF-NSMBSDNGSA-N
MW381.56 g/mol
LogP2.34
Rot. Bonds3

About 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one

3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one (PubChem CID 158680886) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one
PubChem CID158680886
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CCNC1=O.CC(C)[C@@H]1CCNC1=O.CC(C)[C@H]1CCNC1=O
InChIInChI=1S/3C7H13NO/c3*1-5(2)6-3-4-8-7(6)9/h3*5-6H,3-4H2,1-2H3,(H,8,9)/t2*6-;/m10./s1
InChIKeyIFCOFAPQQFXAQF-NSMBSDNGSA-N
XLogP2.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-hydroxyethyl)pyrrolidin-2-one
CID 559138
(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 90047014
3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
3-(1-aminoethyl)azepan-2-one
CID 2837704
2-amino-2-methyl-3-(2-oxopyrrolidin-3-yl)butanoic acid;hydrochloride
CID 168861054
3-(1-aminoethyl)azocan-2-one
CID 23959350
(3R)-3-hydroxypyrrolidin-2-one
CID 641547
3-[hydroxy-(3-methylcyclopentyl)methyl]pyrrolidin-2-one
CID 20647908
6,6-dimethyl-3-propan-2-ylpiperidin-2-one
CID 157148346
3-pentan-2-ylpiperidin-2-one
CID 107889853
3-[hydroxy(phenyl)methyl]pyrrolidin-2-one
CID 142674016
3-but-3-en-2-ylazepan-2-one
CID 104679572

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one (CID 158680886) is 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one is CC(C)C1CCNC1=O.CC(C)[C@@H]1CCNC1=O.CC(C)[C@H]1CCNC1=O.
What is the InChIKey of 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one?
The InChIKey is IFCOFAPQQFXAQF-NSMBSDNGSA-N. The full InChI is InChI=1S/3C7H13NO/c3*1-5(2)6-3-4-8-7(6)9/h3*5-6H,3-4H2,1-2H3,(H,8,9)/t2*6-;/m10./s1.
What are the key properties of 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one?
3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one has a molecular weight of 381.56 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 158680886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).