1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one

C16H29NO — CID 58849893

IUPAC1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H29NO/c1-15(2,3)14(18)13-10-11-8-7-9-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3/t11-,12-,13-/m0/s1
InChIKeyBAEBTYNWMRQEQB-AVGNSLFASA-N
MW251.41 g/mol
LogP3.64
Rot. Bonds1

About 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 58849893) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID58849893
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H29NO/c1-15(2,3)14(18)13-10-11-8-7-9-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3/t11-,12-,13-/m0/s1
InChIKeyBAEBTYNWMRQEQB-AVGNSLFASA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(2-tert-butyl-2-azabicyclo[3.1.0]hexan-3-yl)-2,2-dimethylpropan-1-one
CID 58341263
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731
2,2-dimethyl-1-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propan-1-one
CID 169320620
(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 135198397
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
1-(1-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylbutan-1-one
CID 71195822
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-tert-butyl-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 126658069
(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66973105
2-methyl-1-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propan-1-one
CID 170366889

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one (CID 58849893) is 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C.
What is the InChIKey of 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BAEBTYNWMRQEQB-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29NO/c1-15(2,3)14(18)13-10-11-8-7-9-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3/t11-,12-,13-/m0/s1.
What are the key properties of 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58849893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).