cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C14H19NO4S — CID 99999528

IUPACcis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-13(16)14(9-15)8-12(14)20(17,18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3/t12-,14-/m0/s1
InChIKeyHMHXGAGTKLGKGK-JSGCOSHPSA-N
MW297.38 g/mol
LogP1.05
Rot. Bonds5

About cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 99999528) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID99999528
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namecis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-13(16)14(9-15)8-12(14)20(17,18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3/t12-,14-/m0/s1
InChIKeyHMHXGAGTKLGKGK-JSGCOSHPSA-N
XLogP1.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999874
cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999871
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 102569031
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999847
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 99999528) is cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is HMHXGAGTKLGKGK-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-13(16)14(9-15)8-12(14)20(17,18)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 99999528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).