ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate

C12H20ClNO3 — CID 60723356

IUPACethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-2-17-12(16)10-5-8-14(9-6-10)11(15)4-3-7-13/h10H,2-9H2,1H3
InChIKeyRBTWBHZNEZOVRZ-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.81
Rot. Bonds5

About ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate

ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate (PubChem CID 60723356) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
PubChem CID60723356
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nameethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-2-17-12(16)10-5-8-14(9-6-10)11(15)4-3-7-13/h10H,2-9H2,1H3
InChIKeyRBTWBHZNEZOVRZ-UHFFFAOYSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.81
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-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
CID 114014584
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
heptyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
CID 91740781
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
ethyl 1-[2-(tert-butylamino)acetyl]piperidine-4-carboxylate
CID 47010749
butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate (CID 60723356) is ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate?
The InChIKey is RBTWBHZNEZOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-2-17-12(16)10-5-8-14(9-6-10)11(15)4-3-7-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate?
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 60723356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).