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

C11H12FNO4S — CID 124857705

IUPAC(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-3-2-4-7(12)5-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9+,11+/m0/s1
InChIKeyGXVJYWFLFXCNEP-IQJOONFLSA-N
MW273.28 g/mol
LogP0.12
Rot. Bonds3

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

(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124857705) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124857705
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-3-2-4-7(12)5-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9+,11+/m0/s1
InChIKeyGXVJYWFLFXCNEP-IQJOONFLSA-N
XLogP0.12
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.12
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,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858186
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124744812
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
1-amino-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 53276276
1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570853
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124747544
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124857705) is (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is GXVJYWFLFXCNEP-IQJOONFLSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-18(16,17)9-8(11(9,13)10(14)15)6-3-2-4-7(12)5-6/h2-5,8-9H,13H2,1H3,(H,14,15)/t8-,9+,11+/m0/s1.
What are the key properties of (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124857705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).