(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one

C13H19NO2 — CID 134901569

IUPAC(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
SMILESCC(C)(C)C(=O)C1=NC[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C13H19NO2/c1-13(2,3)12(16)11-10-8(7-14-11)5-4-6-9(10)15/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyKRPNKDRTADQNPZ-SCZZXKLOSA-N
MW221.30 g/mol
LogP2.04
Rot. Bonds1

About (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one

(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one (PubChem CID 134901569) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
PubChem CID134901569
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
SMILESCC(C)(C)C(=O)C1=NC[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C13H19NO2/c1-13(2,3)12(16)11-10-8(7-14-11)5-4-6-9(10)15/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyKRPNKDRTADQNPZ-SCZZXKLOSA-N
XLogP2.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one with MolForge

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Related Compounds

2,6,6-Trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
CID 90667889
(3aR,6aS)-3-(2,2-dimethylpropanoyl)-3a-methyl-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-4-one
CID 102339352
(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one
CID 134988684
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
CID 135075822
1-(6-butyl-2,4,4-trimethyl-3,5-dihydro-2H-pyridin-5-yl)ethanone
CID 54291385
2-(3,4-dihydro-2H-pyrrol-5-yl)-5-methyl-5-propan-2-ylcyclohexane-1,3-dione
CID 54497728
7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
CID 90825335
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,2,5-trimethylhexan-3-one
CID 149575909
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,2,5-trimethylhexan-3-one
CID 149575910
3a-methyl-3,4,6,7-tetrahydro-2H-indol-5-one
CID 10725527
cyclohexyl(3,4-dihydro-2H-pyrrol-5-yl)methanone
CID 83963278
(6R)-1-ethyl-2-azaspiro[5.5]undec-1-en-11-one
CID 122396151

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one?
The IUPAC name of (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one (CID 134901569) is (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one.
What is the SMILES notation for (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one?
The canonical SMILES for (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one is CC(C)(C)C(=O)C1=NC[C@H]2CCCC(=O)[C@@H]12.
What is the InChIKey of (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one?
The InChIKey is KRPNKDRTADQNPZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,3)12(16)11-10-8(7-14-11)5-4-6-9(10)15/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one?
(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one has a molecular weight of 221.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 134901569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).