(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane

C13H23NO2S — CID 58414475

IUPAC(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C13H23NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h9-13H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyHKHBDFUKFPKERN-RYUDHWBXSA-N
MW257.40 g/mol
LogP2.38
Rot. Bonds3

About (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane

(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane (PubChem CID 58414475) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
PubChem CID58414475
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C13H23NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h9-13H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyHKHBDFUKFPKERN-RYUDHWBXSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(1,1-Difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58414490
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)methanesulfonyl fluoride
CID 171937362
(1R,5S)-8-methylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58395041
8-(2-Methoxyethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58414494
8-Cyclopropylsulfonyl-3-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-2,1'-cyclopropane]
CID 58415141
3-Methyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58959836
3,3-Dimethyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58959842
8-(2-Methoxyethylsulfonyl)-3-methyl-8-azabicyclo[3.2.1]octane
CID 68197914
(1S,5S)-8-cyclopropylsulfonyl-3-methyl-8-azabicyclo[3.2.1]octane
CID 68240185
3-Ethyl-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 68240363
2-Ethyl-3-(3-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 70939934
8-Methylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 76775647

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane (CID 58414475) is (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane is CC(C)C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The InChIKey is HKHBDFUKFPKERN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-9(2)10-7-11-3-4-12(8-10)14(11)17(15,16)13-5-6-13/h9-13H,3-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane has a molecular weight of 257.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).