trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate

C20H29NO6S — CID 140810486

IUPACtrans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)21(18(23)27-20(4,5)6)28(24,25)14-10-8-13(9-11-14)15-12-16(15)17(22)26-7/h8-11,15-16H,12H2,1-7H3/t15-,16+/m0/s1
InChIKeyDZNLJZVVBBUIOW-JKSUJKDBSA-N
MW411.52 g/mol
LogP3.69
Rot. Bonds4

About trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 140810486) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
PubChem CID140810486
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nametrans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)21(18(23)27-20(4,5)6)28(24,25)14-10-8-13(9-11-14)15-12-16(15)17(22)26-7/h8-11,15-16H,12H2,1-7H3/t15-,16+/m0/s1
InChIKeyDZNLJZVVBBUIOW-JKSUJKDBSA-N
XLogP3.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 175715301
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130448644
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 130448675
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate (CID 140810486) is trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DZNLJZVVBBUIOW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-19(2,3)21(18(23)27-20(4,5)6)28(24,25)14-10-8-13(9-11-14)15-12-16(15)17(22)26-7/h8-11,15-16H,12H2,1-7H3/t15-,16+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140810486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).