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

C11H18ClNO3 — CID 3333874

IUPACethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-7-13(8-5-9)10(14)3-6-12/h9H,2-8H2,1H3
InChIKeyRQAVOJRSNJZSIB-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.42
Rot. Bonds4

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

ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (PubChem CID 3333874) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
PubChem CID3333874
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nameethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-7-13(8-5-9)10(14)3-6-12/h9H,2-8H2,1H3
InChIKeyRQAVOJRSNJZSIB-UHFFFAOYSA-N
XLogP1.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (CID 3333874) is ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCl)CC1.
What is the InChIKey of ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The InChIKey is RQAVOJRSNJZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-7-13(8-5-9)10(14)3-6-12/h9H,2-8H2,1H3.
What are the key properties of ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate has a molecular weight of 247.72 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 3333874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).