tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate

C13H17N3O3 — CID 155113166

IUPACtert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1noc2cc(N)ccc12
InChIInChI=1S/C13H17N3O3/c1-13(2,3)18-12(17)16(4)11-9-6-5-8(14)7-10(9)19-15-11/h5-7H,14H2,1-4H3
InChIKeyWQHMNXAOLSQSCG-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate

tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate (PubChem CID 155113166) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate
PubChem CID155113166
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1noc2cc(N)ccc12
InChIInChI=1S/C13H17N3O3/c1-13(2,3)18-12(17)16(4)11-9-6-5-8(14)7-10(9)19-15-11/h5-7H,14H2,1-4H3
InChIKeyWQHMNXAOLSQSCG-UHFFFAOYSA-N
XLogP2.78
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-(methoxyamino)-1,2-benzoxazol-3-yl]-N-methylcarbamate
CID 155113636
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
tert-butyl N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-N-methylcarbamate
CID 144743274
tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate
CID 123682263
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl N-(6-amino-3-methoxy-2-pyridinyl)-N-methylcarbamate
CID 90054827
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[5-(4-aminophenyl)-1H-imidazol-2-yl]-N-methylcarbamate
CID 90784928
tert-butyl 5-amino-1,2-oxazole-3-carboxylate
CID 102336043
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate (CID 155113166) is tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1noc2cc(N)ccc12.
What is the InChIKey of tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate?
The InChIKey is WQHMNXAOLSQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)18-12(17)16(4)11-9-6-5-8(14)7-10(9)19-15-11/h5-7H,14H2,1-4H3.
What are the key properties of tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate?
tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate has a molecular weight of 263.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate is sourced from PubChem (CID 155113166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).