[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate

C27H41FN2O3 — CID 67561214

IUPAC[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate
SMILESCCCCCCCCCC(=O)OC(C(C)CC)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H41FN2O3/c1-4-6-7-8-9-10-11-12-25(31)32-27(20(3)5-2)30-17-15-21(16-18-30)26-23-14-13-22(28)19-24(23)33-29-26/h13-14,19-21,27H,4-12,15-18H2,1-3H3
InChIKeyJDOZWCOUSAVRCE-UHFFFAOYSA-N
MW460.63 g/mol
LogP7.20
Rot. Bonds13

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

[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate (PubChem CID 67561214) has the molecular formula C27H41FN2O3 and a molecular weight of 460.63 g/mol. Its IUPAC name is [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate.

Molecular Properties

Compound Name[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate
PubChem CID67561214
Molecular FormulaC27H41FN2O3
Molecular Weight460.63 g/mol
Exact Mass460.31
IUPAC Name[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate
SMILESCCCCCCCCCC(=O)OC(C(C)CC)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H41FN2O3/c1-4-6-7-8-9-10-11-12-25(31)32-27(20(3)5-2)30-17-15-21(16-18-30)26-23-14-13-22(28)19-24(23)33-29-26/h13-14,19-21,27H,4-12,15-18H2,1-3H3
InChIKeyJDOZWCOUSAVRCE-UHFFFAOYSA-N
XLogP7.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate
CID 67559128
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
CID 175098735
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
CID 67591930
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
(2S)-N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-2-hydroxypropanamide
CID 163869882
[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] N-methylcarbamate
CID 67071116
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(9-hydroxy-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl octanoate
CID 58337287
(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467304
(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
CID 66874648

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate?
The IUPAC name of [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate (CID 67561214) is [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate.
What is the SMILES notation for [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate?
The canonical SMILES for [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate is CCCCCCCCCC(=O)OC(C(C)CC)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate?
The InChIKey is JDOZWCOUSAVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN2O3/c1-4-6-7-8-9-10-11-12-25(31)32-27(20(3)5-2)30-17-15-21(16-18-30)26-23-14-13-22(28)19-24(23)33-29-26/h13-14,19-21,27H,4-12,15-18H2,1-3H3.
What are the key properties of [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate?
[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate has a molecular weight of 460.63 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate is sourced from PubChem (CID 67561214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).