(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C13H17NO5S — CID 124858405

IUPAC(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-19-9-5-3-8(4-6-9)10-11(20(2,17)18)13(10,7-14)12(15)16/h3-6,10-11H,7,14H2,1-2H3,(H,15,16)/t10-,11+,13-/m1/s1
InChIKeyOGGTVMVRAZRNNO-NTZNESFSSA-N
MW299.35 g/mol
LogP0.24
Rot. Bonds5

About (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124858405) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124858405
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-19-9-5-3-8(4-6-9)10-11(20(2,17)18)13(10,7-14)12(15)16/h3-6,10-11H,7,14H2,1-2H3,(H,15,16)/t10-,11+,13-/m1/s1
InChIKeyOGGTVMVRAZRNNO-NTZNESFSSA-N
XLogP0.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124745437
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124858405) is (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is OGGTVMVRAZRNNO-NTZNESFSSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-9-5-3-8(4-6-9)10-11(20(2,17)18)13(10,7-14)12(15)16/h3-6,10-11H,7,14H2,1-2H3,(H,15,16)/t10-,11+,13-/m1/s1.
What are the key properties of (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124858405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).