ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C19H27NO6S — CID 69286792

IUPACethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)CC1(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO6S/c1-7-25-15(21)18(6)12-19(18,20-16(22)26-17(3,4)5)27(23,24)14-10-8-13(2)9-11-14/h8-11H,7,12H2,1-6H3,(H,20,22)
InChIKeyHSXFFYUMZZUNOP-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.96
Rot. Bonds5

About ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 69286792) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID69286792
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Nameethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)CC1(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO6S/c1-7-25-15(21)18(6)12-19(18,20-16(22)26-17(3,4)5)27(23,24)14-10-8-13(2)9-11-14/h8-11H,7,12H2,1-6H3,(H,20,22)
InChIKeyHSXFFYUMZZUNOP-UHFFFAOYSA-N
XLogP2.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 15479120
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286790
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 69286792) is ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(C)CC1(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is HSXFFYUMZZUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-7-25-15(21)18(6)12-19(18,20-16(22)26-17(3,4)5)27(23,24)14-10-8-13(2)9-11-14/h8-11H,7,12H2,1-6H3,(H,20,22).
What are the key properties of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 69286792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).