methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate

C13H16Cl2N2O2 — CID 113330922

IUPACmethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-6-17(7-9)8-11-10(14)4-5-12(15)16-11/h4-5,9H,2-3,6-8H2,1H3
InChIKeyOLQFKWJZAFQNMM-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.77
Rot. Bonds3

About methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate

methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 113330922) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID113330922
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Namemethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-6-17(7-9)8-11-10(14)4-5-12(15)16-11/h4-5,9H,2-3,6-8H2,1H3
InChIKeyOLQFKWJZAFQNMM-UHFFFAOYSA-N
XLogP2.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(3,6-dichloro-2-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 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
methyl (3S)-1-[(5-chloropyrazin-2-yl)methyl]piperidine-3-carboxylate
CID 103055325
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
(3R)-1-[(3,6-dichloro-2-pyridinyl)methyl]piperidin-3-amine
CID 102985057
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine
CID 55127726
3,6-dichloro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64570103
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
methyl (3S)-1-(1,2-oxazol-5-ylmethyl)piperidine-3-carboxylate
CID 79046872

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate (CID 113330922) is methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2nc(Cl)ccc2Cl)C1.
What is the InChIKey of methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is OLQFKWJZAFQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-6-17(7-9)8-11-10(14)4-5-12(15)16-11/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate?
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 303.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 113330922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).