(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one

C12H17NO — CID 163983159

IUPAC(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one
SMILESCC12NC(=O)C[C@H]1C[C@@H]1CCCC=C12
InChIInChI=1S/C12H17NO/c1-12-9(7-11(14)13-12)6-8-4-2-3-5-10(8)12/h5,8-9H,2-4,6-7H2,1H3,(H,13,14)/t8-,9+,12?/m0/s1
InChIKeyTTZWISRVOXALFO-JIMHFIIXSA-N
MW191.27 g/mol
LogP2.01
Rot. Bonds

About (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one

(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 163983159) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one
PubChem CID163983159
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one
SMILESCC12NC(=O)C[C@H]1C[C@@H]1CCCC=C12
InChIInChI=1S/C12H17NO/c1-12-9(7-11(14)13-12)6-8-4-2-3-5-10(8)12/h5,8-9H,2-4,6-7H2,1H3,(H,13,14)/t8-,9+,12?/m0/s1
InChIKeyTTZWISRVOXALFO-JIMHFIIXSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.01
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

2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
CID 175519437
1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
CID 141341095
(4aR,10aS)-4a-methyl-2,3,4,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene
CID 59720392
2,4,4a,5,6,7-hexahydro-1H-quinolin-3-one
CID 173015286
4-cyclohexyl-5,5-dimethylpyrrolidin-2-one
CID 66106336
2-acetyl-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 67197067
2-methyl-2,3,3a,4,5,6-hexahydro-1H-indene
CID 145030144
(1S)-bicyclo[4.4.1]undec-6-en-2-one
CID 135037878
(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one
CID 130898732
(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 141401221
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201
3-cyclohexyl-5,5-dimethylcyclohex-2-en-1-one
CID 14911322

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one (CID 163983159) is (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one is CC12NC(=O)C[C@H]1C[C@@H]1CCCC=C12.
What is the InChIKey of (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is TTZWISRVOXALFO-JIMHFIIXSA-N. The full InChI is InChI=1S/C12H17NO/c1-12-9(7-11(14)13-12)6-8-4-2-3-5-10(8)12/h5,8-9H,2-4,6-7H2,1H3,(H,13,14)/t8-,9+,12?/m0/s1.
What are the key properties of (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one?
(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 163983159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).