(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one

C9H13NO — CID 175616030

IUPAC(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
SMILESC#C[C@@H]1CCN(C(C)C)C1=O
InChIInChI=1S/C9H13NO/c1-4-8-5-6-10(7(2)3)9(8)11/h1,7-8H,5-6H2,2-3H3/t8-/m1/s1
InChIKeyQWKDCPJFSAXGBH-MRVPVSSYSA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds1

About (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one

(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 175616030) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID175616030
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
SMILESC#C[C@@H]1CCN(C(C)C)C1=O
InChIInChI=1S/C9H13NO/c1-4-8-5-6-10(7(2)3)9(8)11/h1,7-8H,5-6H2,2-3H3/t8-/m1/s1
InChIKeyQWKDCPJFSAXGBH-MRVPVSSYSA-N
XLogP0.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-1-propan-2-ylpyrrolidin-2-one
CID 45088052
1,3-di(propan-2-yl)pyrrolidin-2-one;methane
CID 158114726
3-(methylamino)-1-propan-2-ylazepan-2-one
CID 22984869
(3R)-3-(aminomethyl)-1-propan-2-ylpyrrolidin-2-one
CID 96680803
3-amino-1-propan-2-ylazepan-2-one
CID 45096497
3-(2-methylpropyl)-1-propan-2-ylpyrrolidin-2-one
CID 67806097
1,3-di(propan-2-yl)azetidin-2-one
CID 166023384
(3S)-3-methyl-1-propan-2-ylpiperidin-2-one
CID 129101270
2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[c]pyridin-1-one
CID 155351261
1-propan-2-yl-3-(trifluoromethyl)piperidin-2-one
CID 171845896
(3S)-3-bromo-1-propan-2-ylpiperidin-2-one
CID 95354937
1-propan-2-yl-3-(propan-2-yloxymethyl)pyrrolidin-2-one
CID 67806115

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one (CID 175616030) is (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one is C#C[C@@H]1CCN(C(C)C)C1=O.
What is the InChIKey of (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is QWKDCPJFSAXGBH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-8-5-6-10(7(2)3)9(8)11/h1,7-8H,5-6H2,2-3H3/t8-/m1/s1.
What are the key properties of (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 151.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 175616030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).