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

C13H17ClN2O2 — CID 78920357

IUPACmethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)11-3-2-6-16(9-11)8-10-4-5-12(14)15-7-10/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyDUBHURAPDNUKNV-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.12
Rot. Bonds3

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

methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 78920357) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID78920357
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-13(17)11-3-2-6-16(9-11)8-10-4-5-12(14)15-7-10/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyDUBHURAPDNUKNV-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'}

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Related Compounds

methyl (3S)-1-[(5-chloropyrazin-2-yl)methyl]piperidine-3-carboxylate
CID 103055325
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
N-(5-chloro-2-pyridinyl)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 55816155
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 97201196
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate (CID 78920357) is methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is DUBHURAPDNUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-13(17)11-3-2-6-16(9-11)8-10-4-5-12(14)15-7-10/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
methyl 1-[(6-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-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 78920357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).