(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate

C13H17ClN2O2 — CID 175375194

IUPAC(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)Oc2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-16-7-5-10(6-8-16)13(17)18-11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDBOOGBZDCIHCPJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.37
Rot. Bonds3

About (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate

(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate (PubChem CID 175375194) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate
PubChem CID175375194
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate
SMILESCCN1CCC(C(=O)Oc2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-16-7-5-10(6-8-16)13(17)18-11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDBOOGBZDCIHCPJ-UHFFFAOYSA-N
XLogP2.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate (CID 175375194) is (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate is CCN1CCC(C(=O)Oc2ccc(Cl)nc2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate?
The InChIKey is DBOOGBZDCIHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-16-7-5-10(6-8-16)13(17)18-11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate?
(6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl) 1-ethylpiperidine-4-carboxylate is sourced from PubChem (CID 175375194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).