hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate

C19H26ClNO3 — CID 91734475

IUPAChexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClNO3/c1-2-3-4-7-14-24-19(23)15-10-12-21(13-11-15)18(22)16-8-5-6-9-17(16)20/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyMLLWMKNCLAFBEY-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.32
Rot. Bonds7

About hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate

hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 91734475) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID91734475
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Namehexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClNO3/c1-2-3-4-7-14-24-19(23)15-10-12-21(13-11-15)18(22)16-8-5-6-9-17(16)20/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyMLLWMKNCLAFBEY-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.32
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

tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate (CID 91734475) is hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is MLLWMKNCLAFBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-2-3-4-7-14-24-19(23)15-10-12-21(13-11-15)18(22)16-8-5-6-9-17(16)20/h5-6,8-9,15H,2-4,7,10-14H2,1H3.
What are the key properties of hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate?
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 351.87 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91734475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).