methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate

C14H19BrN2O3 — CID 166066403

IUPACmethyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccnc(Br)c2OC)CC1
InChIInChI=1S/C14H19BrN2O3/c1-19-12-11(3-6-16-13(12)15)9-17-7-4-10(5-8-17)14(18)20-2/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyMHKWGVPMGKLZSU-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.24
Rot. Bonds4

About methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate

methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate (PubChem CID 166066403) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate
PubChem CID166066403
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccnc(Br)c2OC)CC1
InChIInChI=1S/C14H19BrN2O3/c1-19-12-11(3-6-16-13(12)15)9-17-7-4-10(5-8-17)14(18)20-2/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyMHKWGVPMGKLZSU-UHFFFAOYSA-N
XLogP2.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate (CID 166066403) is methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccnc(Br)c2OC)CC1.
What is the InChIKey of methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate?
The InChIKey is MHKWGVPMGKLZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-12-11(3-6-16-13(12)15)9-17-7-4-10(5-8-17)14(18)20-2/h3,6,10H,4-5,7-9H2,1-2H3.
What are the key properties of methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate?
methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-bromo-3-methoxy-4-pyridinyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).