tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole

C19H30N2O5S — CID 123405158

IUPACtert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole
SMILESCC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(C)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C14H19NO3S.C5H11NO2/c1-6-19(16,17)12-9(2)7-8-10-11(12)18-13(15-10)14(3,4)5;1-5(2,3)8-4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H2,6,7)
InChIKeyVPIXLZQWLDJGFG-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole

tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole (PubChem CID 123405158) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Nametert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole
PubChem CID123405158
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Nametert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole
SMILESCC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(C)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C14H19NO3S.C5H11NO2/c1-6-19(16,17)12-9(2)7-8-10-11(12)18-13(15-10)14(3,4)5;1-5(2,3)8-4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H2,6,7)
InChIKeyVPIXLZQWLDJGFG-UHFFFAOYSA-N
XLogP4.11
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole?
The IUPAC name of tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole (CID 123405158) is tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole.
What is the SMILES notation for tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole?
The canonical SMILES for tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole is CC(C)(C)OC(N)=O.CCS(=O)(=O)c1c(C)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole?
The InChIKey is VPIXLZQWLDJGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S.C5H11NO2/c1-6-19(16,17)12-9(2)7-8-10-11(12)18-13(15-10)14(3,4)5;1-5(2,3)8-4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole?
tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole has a molecular weight of 398.53 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 123405158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).