ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate

C14H19ClN2O2 — CID 1473526

IUPACethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)12-5-7-17(8-6-12)10-11-3-4-13(15)16-9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyWXAVFLGCHXTODD-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.51
Rot. Bonds4

About ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate (PubChem CID 1473526) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate
PubChem CID1473526
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)12-5-7-17(8-6-12)10-11-3-4-13(15)16-9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyWXAVFLGCHXTODD-UHFFFAOYSA-N
XLogP2.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.51
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 ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate (CID 1473526) is ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate?
The InChIKey is WXAVFLGCHXTODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-19-14(18)12-5-7-17(8-6-12)10-11-3-4-13(15)16-9-11/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1473526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).