heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate

C16H28ClNO3 — CID 91740781

IUPACheptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C16H28ClNO3/c1-2-3-4-5-6-13-21-16(20)14-8-11-18(12-9-14)15(19)7-10-17/h14H,2-13H2,1H3
InChIKeySLVNRHDNQITEHG-UHFFFAOYSA-N
MW317.86 g/mol
LogP3.37
Rot. Bonds9

About heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate

heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (PubChem CID 91740781) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
PubChem CID91740781
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Nameheptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C16H28ClNO3/c1-2-3-4-5-6-13-21-16(20)14-8-11-18(12-9-14)15(19)7-10-17/h14H,2-13H2,1H3
InChIKeySLVNRHDNQITEHG-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
decyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
CID 91740005
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
nonyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 91738806
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
hexadecyl cyclopropanecarboxylate;silver
CID 87290012

Frequently Asked Questions

What is the IUPAC name of heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The IUPAC name of heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (CID 91740781) is heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)CCCl)CC1.
What is the InChIKey of heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The InChIKey is SLVNRHDNQITEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO3/c1-2-3-4-5-6-13-21-16(20)14-8-11-18(12-9-14)15(19)7-10-17/h14H,2-13H2,1H3.
What are the key properties of heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate has a molecular weight of 317.86 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91740781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).