methyl 1-octadecanoylpiperidine-3-carboxylate

C25H47NO3 — CID 108731341

IUPACmethyl 1-octadecanoylpiperidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCC(C(=O)OC)C1
InChIInChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)26-21-18-19-23(22-26)25(28)29-2/h23H,3-22H2,1-2H3
InChIKeySXPAUUFOEWOKED-UHFFFAOYSA-N
MW409.66 g/mol
LogP6.66
Rot. Bonds17

About methyl 1-octadecanoylpiperidine-3-carboxylate

methyl 1-octadecanoylpiperidine-3-carboxylate (PubChem CID 108731341) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is methyl 1-octadecanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-octadecanoylpiperidine-3-carboxylate
PubChem CID108731341
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Namemethyl 1-octadecanoylpiperidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCC(C(=O)OC)C1
InChIInChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)26-21-18-19-23(22-26)25(28)29-2/h23H,3-22H2,1-2H3
InChIKeySXPAUUFOEWOKED-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decanoylpiperidine-3-carboperoxoic acid
CID 19094881
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
methyl 1-(4-hydroxybutanoyl)piperidine-3-carboxylate
CID 115538681
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000
methyl 1-(6-acetamidohexanoyl)piperidine-3-carboxylate
CID 78918849
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543

Frequently Asked Questions

What is the IUPAC name of methyl 1-octadecanoylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-octadecanoylpiperidine-3-carboxylate (CID 108731341) is methyl 1-octadecanoylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-octadecanoylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-octadecanoylpiperidine-3-carboxylate is CCCCCCCCCCCCCCCCCC(=O)N1CCCC(C(=O)OC)C1.
What is the InChIKey of methyl 1-octadecanoylpiperidine-3-carboxylate?
The InChIKey is SXPAUUFOEWOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(27)26-21-18-19-23(22-26)25(28)29-2/h23H,3-22H2,1-2H3.
What are the key properties of methyl 1-octadecanoylpiperidine-3-carboxylate?
methyl 1-octadecanoylpiperidine-3-carboxylate has a molecular weight of 409.66 g/mol, XLogP of 6.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-octadecanoylpiperidine-3-carboxylate is sourced from PubChem (CID 108731341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).