(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C14H15NO5S — CID 138466538

IUPAC(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2C3C[C@@H]3C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H15NO5S/c1-21(19,20)10-4-2-3-8(5-10)13(16)15-11-6-9(11)7-12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)/t9-,11?,12-/m1/s1
InChIKeyHKWVATAFAZYGFQ-WSXXKJPRSA-N
MW309.34 g/mol
LogP0.78
Rot. Bonds3

About (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 138466538) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID138466538
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2C3C[C@@H]3C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H15NO5S/c1-21(19,20)10-4-2-3-8(5-10)13(16)15-11-6-9(11)7-12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)/t9-,11?,12-/m1/s1
InChIKeyHKWVATAFAZYGFQ-WSXXKJPRSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 138466624
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(1R,3R,5R)-N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466809
3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43099503
(4R)-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 29045368
(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142545276
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
(3-methylsulfonylbenzoyl)azanium
CID 163693398
(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 138466538) is (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CS(=O)(=O)c1cccc(C(=O)N2C3C[C@@H]3C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is HKWVATAFAZYGFQ-WSXXKJPRSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-21(19,20)10-4-2-3-8(5-10)13(16)15-11-6-9(11)7-12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)/t9-,11?,12-/m1/s1.
What are the key properties of (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 138466538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).