(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C11H12ClNO4S — CID 124858206

IUPAC(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)O
InChIInChI=1S/C11H12ClNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-2-4-7(12)5-3-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9-,11-/m1/s1
InChIKeyMJMSROPJBIXBPJ-FXPVBKGRSA-N
MW289.74 g/mol
LogP0.63
Rot. Bonds3

About (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124858206) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124858206
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)O
InChIInChI=1S/C11H12ClNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-2-4-7(12)5-3-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9-,11-/m1/s1
InChIKeyMJMSROPJBIXBPJ-FXPVBKGRSA-N
XLogP0.63
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124746803
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858562
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124858206) is (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)O.
What is the InChIKey of (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is MJMSROPJBIXBPJ-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-2-4-7(12)5-3-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9-,11-/m1/s1.
What are the key properties of (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 289.74 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124858206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).