tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate

C20H31NO4S — CID 175715301

IUPACtert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@H]2CC2(C)C)cc1
InChIInChI=1S/C20H31NO4S/c1-18(2,3)21(17(22)25-19(4,5)6)26(23,24)15-11-9-14(10-12-15)16-13-20(16,7)8/h9-12,16H,13H2,1-8H3/t16-/m1/s1
InChIKeyYBDLMYZIECHGQS-MRXNPFEDSA-N
MW381.54 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate

tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate (PubChem CID 175715301) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
PubChem CID175715301
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nametert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@H]2CC2(C)C)cc1
InChIInChI=1S/C20H31NO4S/c1-18(2,3)21(17(22)25-19(4,5)6)26(23,24)15-11-9-14(10-12-15)16-13-20(16,7)8/h9-12,16H,13H2,1-8H3/t16-/m1/s1
InChIKeyYBDLMYZIECHGQS-MRXNPFEDSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate (CID 175715301) is tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate is CC(C)(C)OC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc([C@H]2CC2(C)C)cc1.
What is the InChIKey of tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
The InChIKey is YBDLMYZIECHGQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-18(2,3)21(17(22)25-19(4,5)6)26(23,24)15-11-9-14(10-12-15)16-13-20(16,7)8/h9-12,16H,13H2,1-8H3/t16-/m1/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate?
tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate has a molecular weight of 381.54 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 175715301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).