1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone

C13H21NO — CID 134991537

IUPAC1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C13H21NO/c1-10-6-5-7-12(13(10)11(2)15)14-8-3-4-9-14/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3/t10-,12?,13-/m0/s1
InChIKeyNLVMMMLGXXAFCW-VLIRHVTKSA-N
MW207.32 g/mol
LogP2.25
Rot. Bonds2

About 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone

1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone (PubChem CID 134991537) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
PubChem CID134991537
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C13H21NO/c1-10-6-5-7-12(13(10)11(2)15)14-8-3-4-9-14/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3/t10-,12?,13-/m0/s1
InChIKeyNLVMMMLGXXAFCW-VLIRHVTKSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclopentyl]ethanone
CID 134855694
1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134979913
1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967017
1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone
CID 138972478
(5r)5-Methyl-6-((z)-1,2,3,8a-tetrahydroindolizin-6(5h)ylidene)-2-hexanone
CID 156025313
(R,Z)-5-Methyl-6-((S)-1,2,3,8a-tetrahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91723874
1-(2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 13614144
2-Methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
CID 67563050
1-(5-Acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 87895287
1-(2-Methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
CID 89047998

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone (CID 134991537) is 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C.
What is the InChIKey of 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
The InChIKey is NLVMMMLGXXAFCW-VLIRHVTKSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-6-5-7-12(13(10)11(2)15)14-8-3-4-9-14/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3/t10-,12?,13-/m0/s1.
What are the key properties of 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone?
1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).