tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

C14H17N3O6 — CID 15453945

IUPACtert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1noc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H17N3O6/c1-14(2,3)22-13(18)15-6-7-21-12-10-8-9(17(19)20)4-5-11(10)23-16-12/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyCBYZWVOYIXARLT-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (PubChem CID 15453945) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
PubChem CID15453945
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Nametert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1noc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H17N3O6/c1-14(2,3)22-13(18)15-6-7-21-12-10-8-9(17(19)20)4-5-11(10)23-16-12/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyCBYZWVOYIXARLT-UHFFFAOYSA-N
XLogP2.64
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453940
5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 157334244
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride
CID 161068619
tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 18696102
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (CID 15453945) is tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1noc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The InChIKey is CBYZWVOYIXARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-14(2,3)22-13(18)15-6-7-21-12-10-8-9(17(19)20)4-5-11(10)23-16-12/h4-5,8H,6-7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate has a molecular weight of 323.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 15453945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).