(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one

C9H13NO — CID 11679849

IUPAC(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one
SMILESC[C@H]1C=C2CCC[C@H]2C(=O)N1
InChIInChI=1S/C9H13NO/c1-6-5-7-3-2-4-8(7)9(11)10-6/h5-6,8H,2-4H2,1H3,(H,10,11)/t6-,8+/m0/s1
InChIKeyRVLMWTROIIXZRC-POYBYMJQSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds

About (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one

(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one (PubChem CID 11679849) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one
PubChem CID11679849
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one
SMILESC[C@H]1C=C2CCC[C@H]2C(=O)N1
InChIInChI=1S/C9H13NO/c1-6-5-7-3-2-4-8(7)9(11)10-6/h5-6,8H,2-4H2,1H3,(H,10,11)/t6-,8+/m0/s1
InChIKeyRVLMWTROIIXZRC-POYBYMJQSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
CID 134969458
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CID 39969360
2-ethyl-N-(2-fluorocyclohex-2-en-1-yl)pentanamide
CID 157204878
N-cyclohexyl-2-methyl-5-propan-2-ylidenecyclopent-2-ene-1-carboxamide
CID 284625
N-butyl-2-cyclopent-2-en-1-ylacetamide
CID 12175280
N-(2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl)acetamide
CID 14993078
(3R)-N-cyclohexyl-3,7-dimethyl-2-methylideneoct-6-enamide
CID 102470877
N-isopropylbicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 139030419
N-(4,4-dimethylcyclohex-2-en-1-yl)hexanamide
CID 154723490
(1R)-N-[(1S)-cyclohex-2-en-1-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 124292126
(1S)-N-[(1R)-cyclohex-2-en-1-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 124292127
(1S)-N-[(1S)-cyclohex-2-en-1-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 124292128

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one?
The IUPAC name of (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one (CID 11679849) is (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one.
What is the SMILES notation for (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one?
The canonical SMILES for (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one is C[C@H]1C=C2CCC[C@H]2C(=O)N1.
What is the InChIKey of (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one?
The InChIKey is RVLMWTROIIXZRC-POYBYMJQSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-5-7-3-2-4-8(7)9(11)10-6/h5-6,8H,2-4H2,1H3,(H,10,11)/t6-,8+/m0/s1.
What are the key properties of (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one?
(3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-methyl-2,3,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one is sourced from PubChem (CID 11679849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).