methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate

C13H14BrClN2O3 — CID 62000438

IUPACmethyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H14BrClN2O3/c1-20-13(19)10-4-2-3-5-17(10)12(18)9-6-8(14)7-16-11(9)15/h6-7,10H,2-5H2,1H3
InChIKeyMGUAROYNVSAJEY-UHFFFAOYSA-N
MW361.62 g/mol
LogP2.67
Rot. Bonds2

About methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate

methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate (PubChem CID 62000438) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate
PubChem CID62000438
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Namemethyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H14BrClN2O3/c1-20-13(19)10-4-2-3-5-17(10)12(18)9-6-8(14)7-16-11(9)15/h6-7,10H,2-5H2,1H3
InChIKeyMGUAROYNVSAJEY-UHFFFAOYSA-N
XLogP2.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 52.67
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 1-(5-bromopyridine-2-carbonyl)piperidine-2-carboxylate
CID 55152128
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
CID 94334915
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720
methyl (2R)-1-(6-bromopyridine-3-carbonyl)piperidine-2-carboxylate
CID 79833179
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
methyl (2R)-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
CID 113330671
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
4-(5-bromo-2-chloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide
CID 83097025

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate (CID 62000438) is methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate?
The InChIKey is MGUAROYNVSAJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c1-20-13(19)10-4-2-3-5-17(10)12(18)9-6-8(14)7-16-11(9)15/h6-7,10H,2-5H2,1H3.
What are the key properties of methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate?
methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate has a molecular weight of 361.62 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 62000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).