trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C21H31NO6S — CID 130448644

IUPACtrans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C21H31NO6S/c1-19(2,3)22(18(25)28-20(4,5)6)29(26,27)14-11-9-13(10-12-14)15-16(17(23)24)21(15,7)8/h9-12,15-16H,1-8H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyFJNWSYKKMBAXGF-CVEARBPZSA-N
MW425.55 g/mol
LogP4.24
Rot. Bonds4

About trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 130448644) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID130448644
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Nametrans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C21H31NO6S/c1-19(2,3)22(18(25)28-20(4,5)6)29(26,27)14-11-9-13(10-12-14)15-16(17(23)24)21(15,7)8/h9-12,15-16H,1-8H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyFJNWSYKKMBAXGF-CVEARBPZSA-N
XLogP4.24
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 130448644) is trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FJNWSYKKMBAXGF-CVEARBPZSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-19(2,3)22(18(25)28-20(4,5)6)29(26,27)14-11-9-13(10-12-14)15-16(17(23)24)21(15,7)8/h9-12,15-16H,1-8H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 130448644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).