tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate

C29H36N2O5S — CID 130448277

IUPACtert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3cnc(-c4ccccc4)o3)C2(C)C)cc1
InChIInChI=1S/C29H36N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)21-16-14-19(15-17-21)23-24(29(23,7)8)22-18-30-25(35-22)20-12-10-9-11-13-20/h9-18,23-24H,1-8H3/t23-,24-/m1/s1
InChIKeyAGRHLFXEMIGJPN-DNQXCXABSA-N
MW524.68 g/mol
LogP6.97
Rot. Bonds5

About tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate

tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate (PubChem CID 130448277) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate
PubChem CID130448277
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Nametert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3cnc(-c4ccccc4)o3)C2(C)C)cc1
InChIInChI=1S/C29H36N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)21-16-14-19(15-17-21)23-24(29(23,7)8)22-18-30-25(35-22)20-12-10-9-11-13-20/h9-18,23-24H,1-8H3/t23-,24-/m1/s1
InChIKeyAGRHLFXEMIGJPN-DNQXCXABSA-N
XLogP6.97
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130448644
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
tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 175715301
tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate
CID 129160483
trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
CID 140810486
(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 57119776
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59471888
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate (CID 130448277) is tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate is CC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3cnc(-c4ccccc4)o3)C2(C)C)cc1.
What is the InChIKey of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate?
The InChIKey is AGRHLFXEMIGJPN-DNQXCXABSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)21-16-14-19(15-17-21)23-24(29(23,7)8)22-18-30-25(35-22)20-12-10-9-11-13-20/h9-18,23-24H,1-8H3/t23-,24-/m1/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate?
tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate has a molecular weight of 524.68 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 130448277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).