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

C13H22ClNO3 — CID 91737622

IUPACbutyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C13H22ClNO3/c1-2-3-10-18-13(17)11-5-8-15(9-6-11)12(16)4-7-14/h11H,2-10H2,1H3
InChIKeyHUVXMECXTUBTRZ-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.20
Rot. Bonds6

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

butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (PubChem CID 91737622) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
PubChem CID91737622
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Namebutyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C13H22ClNO3/c1-2-3-10-18-13(17)11-5-8-15(9-6-11)12(16)4-7-14/h11H,2-10H2,1H3
InChIKeyHUVXMECXTUBTRZ-UHFFFAOYSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.20
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
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Ethyl 1-(2-chloropropanoyl)piperidine-4-carboxylate
CID 3483189
Methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
Diethyl piperidine-1,4-dicarboxylate
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722
Isonipecotic acid, N-ethoxycarbonyl-, butyl ester
CID 91728455

Frequently Asked Questions

What is the IUPAC name of butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The IUPAC name of butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (CID 91737622) is butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The canonical SMILES for butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(=O)CCCl)CC1.
What is the InChIKey of butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The InChIKey is HUVXMECXTUBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-2-3-10-18-13(17)11-5-8-15(9-6-11)12(16)4-7-14/h11H,2-10H2,1H3.
What are the key properties of butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate has a molecular weight of 275.78 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).