1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one

C13H21NO — CID 130160646

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H21NO/c1-10(2)9-13(15)14-8-4-6-11-5-3-7-12(11)14/h9,11-12H,3-8H2,1-2H3
InChIKeyAVSYJAMEPPSSKQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds1

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one (PubChem CID 130160646) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one
PubChem CID130160646
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H21NO/c1-10(2)9-13(15)14-8-4-6-11-5-3-7-12(11)14/h9,11-12H,3-8H2,1-2H3
InChIKeyAVSYJAMEPPSSKQ-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-[(2R)-2-cyclohexylpyrrolidin-1-yl]-3,3-dicyclopropylprop-2-en-1-one
CID 97015732
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
CID 114328811
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
cyclobutyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871814
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
CID 130943720

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one (CID 130160646) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is AVSYJAMEPPSSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)9-13(15)14-8-4-6-11-5-3-7-12(11)14/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130160646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).