ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate

C14H18ClNO4S — CID 124746458

IUPACethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-3-20-13(17)14(8-16)11(12(14)21(2,18)19)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8,16H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyLMTPREMMWVSIDW-OUCADQQQSA-N
MW331.82 g/mol
LogP1.36
Rot. Bonds5

About ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate (PubChem CID 124746458) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
PubChem CID124746458
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nameethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-3-20-13(17)14(8-16)11(12(14)21(2,18)19)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8,16H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyLMTPREMMWVSIDW-OUCADQQQSA-N
XLogP1.36
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate (CID 124746458) is ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(CN)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The InChIKey is LMTPREMMWVSIDW-OUCADQQQSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-3-20-13(17)14(8-16)11(12(14)21(2,18)19)9-5-4-6-10(15)7-9/h4-7,11-12H,3,8,16H2,1-2H3/t11-,12+,14+/m0/s1.
What are the key properties of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 124746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).