ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate

C14H18Cl2N2O2 — CID 104889125

IUPACethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cnc(Cl)cc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)10-4-3-5-18(8-10)9-11-7-17-13(16)6-12(11)15/h6-7,10H,2-5,8-9H2,1H3/t10-/m1/s1
InChIKeyWBZJENLMNMIHAT-SNVBAGLBSA-N
MW317.22 g/mol
LogP3.16
Rot. Bonds4

About ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 104889125) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID104889125
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nameethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cnc(Cl)cc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)10-4-3-5-18(8-10)9-11-7-17-13(16)6-12(11)15/h6-7,10H,2-5,8-9H2,1H3/t10-/m1/s1
InChIKeyWBZJENLMNMIHAT-SNVBAGLBSA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.16
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

ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984916
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate (CID 104889125) is ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cnc(Cl)cc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is WBZJENLMNMIHAT-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-2-20-14(19)10-4-3-5-18(8-10)9-11-7-17-13(16)6-12(11)15/h6-7,10H,2-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 104889125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).