1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one

C14H25NO3S — CID 98187750

IUPAC1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1C[C@@H]2[C@@H](C1)C2(C)C
InChIInChI=1S/C14H25NO3S/c1-10(2)9-19(17,18)6-5-13(16)15-7-11-12(8-15)14(11,3)4/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyCOOUGFGYLCKOKF-VXGBXAGGSA-N
MW287.42 g/mol
LogP1.56
Rot. Bonds5

About 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one

1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one (PubChem CID 98187750) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one
PubChem CID98187750
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1C[C@@H]2[C@@H](C1)C2(C)C
InChIInChI=1S/C14H25NO3S/c1-10(2)9-19(17,18)6-5-13(16)15-7-11-12(8-15)14(11,3)4/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyCOOUGFGYLCKOKF-VXGBXAGGSA-N
XLogP1.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one with MolForge

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 120660164
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 119645502
1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119355675
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 119435506
3-methoxy-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 90594209
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone
CID 167480983
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-1-piperazin-1-ylpropan-1-one
CID 120981963
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
CID 130964309
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
CID 167481022
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The IUPAC name of 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one (CID 98187750) is 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one.
What is the SMILES notation for 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The canonical SMILES for 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one is CC(C)CS(=O)(=O)CCC(=O)N1C[C@@H]2[C@@H](C1)C2(C)C.
What is the InChIKey of 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The InChIKey is COOUGFGYLCKOKF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10(2)9-19(17,18)6-5-13(16)15-7-11-12(8-15)14(11,3)4/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one has a molecular weight of 287.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one is sourced from PubChem (CID 98187750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).