ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate

C10H16ClNO3 — CID 736836

IUPACethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C10H16ClNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3
InChIKeyQEHUOCAVXLYCAU-UHFFFAOYSA-N
MW233.69 g/mol
LogP1.03
Rot. Bonds3

About ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate

ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate (PubChem CID 736836) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
PubChem CID736836
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Nameethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C10H16ClNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3
InChIKeyQEHUOCAVXLYCAU-UHFFFAOYSA-N
XLogP1.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.03
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

1-(2-Chloroacetyl)piperidine-4-carboxylic acid
CID 1991140
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
Ethyl 1-(2,2,2-trichloroacetyl)piperidine-4-carboxylate
CID 879755
Ethyl 1-(2-fluoroacetyl)piperidine-4-carboxylate
CID 58282570
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-methoxycarbonyl-, propyl ester
CID 91725475

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate (CID 736836) is ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCl)CC1.
What is the InChIKey of ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The InChIKey is QEHUOCAVXLYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3.
What are the key properties of ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate has a molecular weight of 233.69 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 736836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).