(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate

C25H31FN2O5 — CID 54271492

IUPAC(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
SMILESCCCCCCNC(=O)OC1CCN(C(=O)Oc2ccc(Oc3ccccc3)cc2F)CC1
InChIInChI=1S/C25H31FN2O5/c1-2-3-4-8-15-27-24(29)32-20-13-16-28(17-14-20)25(30)33-23-12-11-21(18-22(23)26)31-19-9-6-5-7-10-19/h5-7,9-12,18,20H,2-4,8,13-17H2,1H3,(H,27,29)
InChIKeyRKLKGHJMVPYNDK-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.89
Rot. Bonds9

About (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate

(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate (PubChem CID 54271492) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
PubChem CID54271492
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
SMILESCCCCCCNC(=O)OC1CCN(C(=O)Oc2ccc(Oc3ccccc3)cc2F)CC1
InChIInChI=1S/C25H31FN2O5/c1-2-3-4-8-15-27-24(29)32-20-13-16-28(17-14-20)25(30)33-23-12-11-21(18-22(23)26)31-19-9-6-5-7-10-19/h5-7,9-12,18,20H,2-4,8,13-17H2,1H3,(H,27,29)
InChIKeyRKLKGHJMVPYNDK-UHFFFAOYSA-N
XLogP5.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.89
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

(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
CID 67682169
(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67599781
(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67598920
(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599493
(4-phenoxyphenyl) 2-(6-hydroxyhexylcarbamoyloxy)piperidine-1-carboxylate
CID 67599393
N-heptyl-3-phenoxyaniline
CID 63455448
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
[1-[1-(4-phenoxyphenoxy)carbonylpiperidin-4-yl]oxycarbonylpiperidin-4-yl] 8-azaspiro[4.5]decane-8-carboxylate
CID 67800674
1-[3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]-N-pentylpiperidine-4-carboxamide
CID 55718088
1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
CID 69189342
2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
CID 173281219

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate (CID 54271492) is (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate is CCCCCCNC(=O)OC1CCN(C(=O)Oc2ccc(Oc3ccccc3)cc2F)CC1.
What is the InChIKey of (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate?
The InChIKey is RKLKGHJMVPYNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-2-3-4-8-15-27-24(29)32-20-13-16-28(17-14-20)25(30)33-23-12-11-21(18-22(23)26)31-19-9-6-5-7-10-19/h5-7,9-12,18,20H,2-4,8,13-17H2,1H3,(H,27,29).
What are the key properties of (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate?
(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 54271492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).