butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate

C15H26ClNO3 — CID 91728654

IUPACbutyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C15H26ClNO3/c1-2-3-12-20-15(19)13-7-10-17(11-8-13)14(18)6-4-5-9-16/h13H,2-12H2,1H3
InChIKeyCQQGLUPSZNHMQD-UHFFFAOYSA-N
MW303.83 g/mol
LogP2.98
Rot. Bonds8

About butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate

butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate (PubChem CID 91728654) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
PubChem CID91728654
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Namebutyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C15H26ClNO3/c1-2-3-12-20-15(19)13-7-10-17(11-8-13)14(18)6-4-5-9-16/h13H,2-12H2,1H3
InChIKeyCQQGLUPSZNHMQD-UHFFFAOYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 52.98
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

Ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 736836
Ethyl 1-(2-chloroethyl)piperidine-4-carboxylate
CID 61287119
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
Ethyl 1-(2-chloropropanoyl)piperidine-4-carboxylate
CID 3483189
Methyl 1-(3-chloropropyl)piperidine-4-carboxylate hydrochloride
CID 71757585
1-(tert-Butyl) 4-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate
CID 22893203
Ethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 1164515
Ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
CID 3333874
Isonipecotic acid, N-(5-chlorovaleryl)-, ethyl ester
CID 28727855
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(5-chlorovaleryl)-, propyl ester
CID 91725743

Frequently Asked Questions

What is the IUPAC name of butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The IUPAC name of butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate (CID 91728654) is butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The canonical SMILES for butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(=O)CCCCCl)CC1.
What is the InChIKey of butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The InChIKey is CQQGLUPSZNHMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO3/c1-2-3-12-20-15(19)13-7-10-17(11-8-13)14(18)6-4-5-9-16/h13H,2-12H2,1H3.
What are the key properties of butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate has a molecular weight of 303.83 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(5-chloropentanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91728654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).