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

C29H40N2O5S — CID 130448675

IUPACtert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(C4CC4)c(C4CC4)o3)C2(C)C)cc1
InChIInChI=1S/C29H40N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)20-15-13-17(14-16-20)21-22(29(21,7)8)25-30-23(18-9-10-18)24(35-25)19-11-12-19/h13-16,18-19,21-22H,9-12H2,1-8H3/t21-,22+/m1/s1
InChIKeyOASQVVHXTFTURC-YADHBBJMSA-N
MW528.72 g/mol
LogP7.06
Rot. Bonds6

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

tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate (PubChem CID 130448675) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
PubChem CID130448675
Molecular FormulaC29H40N2O5S
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Nametert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(C4CC4)c(C4CC4)o3)C2(C)C)cc1
InChIInChI=1S/C29H40N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)20-15-13-17(14-16-20)21-22(29(21,7)8)25-30-23(18-9-10-18)24(35-25)19-11-12-19/h13-16,18-19,21-22H,9-12H2,1-8H3/t21-,22+/m1/s1
InChIKeyOASQVVHXTFTURC-YADHBBJMSA-N
XLogP7.06
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The IUPAC name of 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) is tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate is CC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@@H]2[C@@H](c3nc(C4CC4)c(C4CC4)o3)C2(C)C)cc1.
What is the InChIKey of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The InChIKey is OASQVVHXTFTURC-YADHBBJMSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-27(2,3)31(26(32)36-28(4,5)6)37(33,34)20-15-13-17(14-16-20)21-22(29(21,7)8)25-30-23(18-9-10-18)24(35-25)19-11-12-19/h13-16,18-19,21-22H,9-12H2,1-8H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate has a molecular weight of 528.72 g/mol, XLogP of 7.06, 6 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)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 130448675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).