1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one

C17H31NO — CID 135167481

IUPAC1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(C)(C)C
InChIInChI=1S/C17H31NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyHUYUVAORWVEUBI-IHRRRGAJSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds1

About 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one

1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 135167481) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID135167481
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(C)(C)C
InChIInChI=1S/C17H31NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyHUYUVAORWVEUBI-IHRRRGAJSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 154356929
1-(5-tert-butyl-3-cyclohexyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
CID 58341385
1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 154971064
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 51441239
2-[(2-methylpropan-2-yl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 123523507
2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103019350
1-(1,3-dimethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 59900109
1-tert-butylpyrrolidine-2-carbonyl fluoride
CID 87646722
tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 59665711

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one (CID 135167481) is 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(C)(C)C.
What is the InChIKey of 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HUYUVAORWVEUBI-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H31NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one?
1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 265.44 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135167481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).