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

C14H24ClNO3 — CID 91725743

IUPACpropyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
SMILESCCCOC(=O)C1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C14H24ClNO3/c1-2-11-19-14(18)12-6-9-16(10-7-12)13(17)5-3-4-8-15/h12H,2-11H2,1H3
InChIKeyYKKSPCSAJXJEDL-UHFFFAOYSA-N
MW289.80 g/mol
LogP2.59
Rot. Bonds7

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

propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate (PubChem CID 91725743) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
PubChem CID91725743
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Namepropyl 1-(5-chloropentanoyl)piperidine-4-carboxylate
SMILESCCCOC(=O)C1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C14H24ClNO3/c1-2-11-19-14(18)12-6-9-16(10-7-12)13(17)5-3-4-8-15/h12H,2-11H2,1H3
InChIKeyYKKSPCSAJXJEDL-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.59
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-(3-methylbutyryl)-, butyl ester
CID 91728398

Frequently Asked Questions

What is the IUPAC name of propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The IUPAC name of propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate (CID 91725743) is propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate.
What is the SMILES notation for propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The canonical SMILES for propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate is CCCOC(=O)C1CCN(C(=O)CCCCCl)CC1.
What is the InChIKey of propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
The InChIKey is YKKSPCSAJXJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO3/c1-2-11-19-14(18)12-6-9-16(10-7-12)13(17)5-3-4-8-15/h12H,2-11H2,1H3.
What are the key properties of propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate?
propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate has a molecular weight of 289.80 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(5-chloropentanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91725743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).