(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C14H17NO4S — CID 166254242

IUPAC(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20(18,19)10-4-2-9(3-5-10)15-7-6-11-12(8-15)13(11)14(16)17/h2-5,11-13H,6-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1
InChIKeyJZGVWKBVGKFMLT-XQQFMLRXSA-N
MW295.36 g/mol
LogP1.25
Rot. Bonds3

About (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 166254242) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID166254242
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20(18,19)10-4-2-9(3-5-10)15-7-6-11-12(8-15)13(11)14(16)17/h2-5,11-13H,6-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1
InChIKeyJZGVWKBVGKFMLT-XQQFMLRXSA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 146382299
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
N-methyl-1-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 166604954
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]methanesulfonamide
CID 163354197
3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
CID 80667428
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
3-ethyl-1-(4-methylsulfonylphenyl)piperidin-4-one
CID 121456160
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 166254242) is (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is CS(=O)(=O)c1ccc(N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cc1.
What is the InChIKey of (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is JZGVWKBVGKFMLT-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20(18,19)10-4-2-9(3-5-10)15-7-6-11-12(8-15)13(11)14(16)17/h2-5,11-13H,6-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1.
What are the key properties of (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 166254242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).