2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C12H17NO2 — CID 2751149

IUPAC2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(N2CCCC2)CCCC1=O
InChIInChI=1S/C12H17NO2/c1-9(14)12-10(5-4-6-11(12)15)13-7-2-3-8-13/h2-8H2,1H3
InChIKeyQGZCZEBJODTLMM-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.68
Rot. Bonds2

About 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 2751149) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID2751149
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(N2CCCC2)CCCC1=O
InChIInChI=1S/C12H17NO2/c1-9(14)12-10(5-4-6-11(12)15)13-7-2-3-8-13/h2-8H2,1H3
InChIKeyQGZCZEBJODTLMM-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Acetyl-3-(1-piperidinyl)-2-cyclopenten-1-one
CID 788502
5,5-Dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 2467223
5,5-Dimethyl-2-pentanoyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 5192558
2-Methyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 301501
3-(Pyrrolidin-1-yl)-2-trifluoroacetylcyclohex-2-en-1-one
CID 129755908
2-(2,2,3,3,3-Pentafluoropropanoyl)-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 129755996
2-(1-Pyrrolidin-1-ylpentylidene)cyclohexane-1,3-dione
CID 2372898
2-Acetyl-5,5-dimethyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 12769005
2-Butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 613184
(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
CID 146163436
1-[2-(Piperidin-1-yl)cyclohept-1-en-1-yl]ethanone
CID 168475003
2,2,2-Trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone
CID 11831750

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 2751149) is 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CC(=O)C1=C(N2CCCC2)CCCC1=O.
What is the InChIKey of 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is QGZCZEBJODTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(14)12-10(5-4-6-11(12)15)13-7-2-3-8-13/h2-8H2,1H3.
What are the key properties of 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 207.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 2751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).