ethyl 1-chloropiperidine-4-carboxylate

C8H14ClNO2 — CID 90324533

IUPACethyl 1-chloropiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cl)CC1
InChIInChI=1S/C8H14ClNO2/c1-2-12-8(11)7-3-5-10(9)6-4-7/h7H,2-6H2,1H3
InChIKeyXUUWLLYSQRTBDZ-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.42
Rot. Bonds2

About ethyl 1-chloropiperidine-4-carboxylate

ethyl 1-chloropiperidine-4-carboxylate (PubChem CID 90324533) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is ethyl 1-chloropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-chloropiperidine-4-carboxylate
PubChem CID90324533
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nameethyl 1-chloropiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cl)CC1
InChIInChI=1S/C8H14ClNO2/c1-2-12-8(11)7-3-5-10(9)6-4-7/h7H,2-6H2,1H3
InChIKeyXUUWLLYSQRTBDZ-UHFFFAOYSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-chloropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-chloropiperidine-4-carboxylate (CID 90324533) is ethyl 1-chloropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-chloropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-chloropiperidine-4-carboxylate is CCOC(=O)C1CCN(Cl)CC1.
What is the InChIKey of ethyl 1-chloropiperidine-4-carboxylate?
The InChIKey is XUUWLLYSQRTBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-2-12-8(11)7-3-5-10(9)6-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-chloropiperidine-4-carboxylate?
ethyl 1-chloropiperidine-4-carboxylate has a molecular weight of 191.66 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-chloropiperidine-4-carboxylate is sourced from PubChem (CID 90324533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).