methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate

C13H17ClN2O2 — CID 25229111

IUPACmethyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccnc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)11-5-3-7-16(9-11)8-10-4-2-6-15-12(10)14/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyCIXRLVXYCQKPMR-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.12
Rot. Bonds3

About methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate

methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 25229111) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID25229111
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cccnc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)11-5-3-7-16(9-11)8-10-4-2-6-15-12(10)14/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyCIXRLVXYCQKPMR-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 115537508
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethanol
CID 62470433
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
methyl (3S)-1-[(5-chloropyrazin-2-yl)methyl]piperidine-3-carboxylate
CID 103055325
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate (CID 25229111) is methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2cccnc2Cl)C1.
What is the InChIKey of methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is CIXRLVXYCQKPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-13(17)11-5-3-7-16(9-11)8-10-4-2-6-15-12(10)14/h2,4,6,11H,3,5,7-9H2,1H3.
What are the key properties of methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25229111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).