1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid

C11H13NO4S — CID 102569080

IUPAC1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)C1C(c2ccccc2)C1(N)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-17(15,16)9-8(11(9,12)10(13)14)7-5-3-2-4-6-7/h2-6,8-9H,12H2,1H3,(H,13,14)
InChIKeyNSDLNZPQGPWIEN-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.02
Rot. Bonds3

About 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid

1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 102569080) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID102569080
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)C1C(c2ccccc2)C1(N)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-17(15,16)9-8(11(9,12)10(13)14)7-5-3-2-4-6-7/h2-6,8-9H,12H2,1H3,(H,13,14)
InChIKeyNSDLNZPQGPWIEN-UHFFFAOYSA-N
XLogP-0.02
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
(1S,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 124858307
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569061
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
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid (CID 102569080) is 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid is CS(=O)(=O)C1C(c2ccccc2)C1(N)C(=O)O.
What is the InChIKey of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NSDLNZPQGPWIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17(15,16)9-8(11(9,12)10(13)14)7-5-3-2-4-6-7/h2-6,8-9H,12H2,1H3,(H,13,14).
What are the key properties of 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102569080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).