[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate

C17H22FN3O3 — CID 67591930

IUPAC[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
SMILESCCCCNC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C17H22FN3O3/c1-2-3-8-19-17(22)24-21-9-6-12(7-10-21)16-14-5-4-13(18)11-15(14)23-20-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,19,22)
InChIKeyQQTQRPWSLBNAMH-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.59
Rot. Bonds5

About [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate

[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate (PubChem CID 67591930) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate.

Molecular Properties

Compound Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
PubChem CID67591930
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
SMILESCCCCNC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C17H22FN3O3/c1-2-3-8-19-17(22)24-21-9-6-12(7-10-21)16-14-5-4-13(18)11-15(14)23-20-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,19,22)
InChIKeyQQTQRPWSLBNAMH-UHFFFAOYSA-N
XLogP3.59
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate?
The IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate (CID 67591930) is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate.
What is the SMILES notation for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate?
The canonical SMILES for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate is CCCCNC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate?
The InChIKey is QQTQRPWSLBNAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-2-3-8-19-17(22)24-21-9-6-12(7-10-21)16-14-5-4-13(18)11-15(14)23-20-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,19,22).
What are the key properties of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate?
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate has a molecular weight of 335.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate is sourced from PubChem (CID 67591930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).