[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate

C13H14N2O4 — CID 68893003

IUPAC[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
SMILESNC(=O)OCCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O4/c14-13(17)18-8-4-3-6-10(16)12-15-9-5-1-2-7-11(9)19-12/h1-2,5,7H,3-4,6,8H2,(H2,14,17)
InChIKeyCUIWFPZIUKVILA-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.28
Rot. Bonds6

About [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate

[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate (PubChem CID 68893003) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate.

Molecular Properties

Compound Name[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
PubChem CID68893003
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
SMILESNC(=O)OCCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O4/c14-13(17)18-8-4-3-6-10(16)12-15-9-5-1-2-7-11(9)19-12/h1-2,5,7H,3-4,6,8H2,(H2,14,17)
InChIKeyCUIWFPZIUKVILA-UHFFFAOYSA-N
XLogP2.28
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzoxazole
CID 9228
2-Methylbenzoxazole
CID 7225
2-Chlorobenzoxazole
CID 11986
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
L 696229
CID 72352
2-Aminobenzoxazole
CID 20707
2,5-Dimethylbenzoxazole
CID 21884
L 696040
CID 131887
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate?
The IUPAC name of [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate (CID 68893003) is [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate.
What is the SMILES notation for [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate?
The canonical SMILES for [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate is NC(=O)OCCCCC(=O)c1nc2ccccc2o1.
What is the InChIKey of [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate?
The InChIKey is CUIWFPZIUKVILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-13(17)18-8-4-3-6-10(16)12-15-9-5-1-2-7-11(9)19-12/h1-2,5,7H,3-4,6,8H2,(H2,14,17).
What are the key properties of [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate?
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate has a molecular weight of 262.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate is sourced from PubChem (CID 68893003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).