trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C13H17NO4S — CID 99999559

IUPACtrans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-12(15)13(14)8-11(13)19(16,17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-,13+/m1/s1
InChIKeyMZQOAVDSPHMVAW-YPMHNXCESA-N
MW283.35 g/mol
LogP0.80
Rot. Bonds4

About trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 99999559) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID99999559
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nametrans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-12(15)13(14)8-11(13)19(16,17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-,13+/m1/s1
InChIKeyMZQOAVDSPHMVAW-YPMHNXCESA-N
XLogP0.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
cis-ethyl (1R,2S)-1-amino-2-ethylsulfonylcyclopropane-1-carboxylate
CID 99998706
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 102569031
cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999871
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999874
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 99999559) is trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is MZQOAVDSPHMVAW-YPMHNXCESA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-12(15)13(14)8-11(13)19(16,17)10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 99999559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).