methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

C12H12Cl2N2O3 — CID 43388589

IUPACmethyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c1-19-12(18)9-3-2-4-16(9)11(17)7-5-8(13)10(14)15-6-7/h5-6,9H,2-4H2,1H3
InChIKeyYFGJOPXUBXASNK-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.17
Rot. Bonds2

About methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 43388589) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID43388589
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Namemethyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c1-19-12(18)9-3-2-4-16(9)11(17)7-5-8(13)10(14)15-6-7/h5-6,9H,2-4H2,1H3
InChIKeyYFGJOPXUBXASNK-UHFFFAOYSA-N
XLogP2.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.17
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

N-cyclopropyl-1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 60733404
1-(5,6-dichloropyridine-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 60749477
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
(2-cyclohexylpyrrolidin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 61050917
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate
CID 62000438
(5,6-dichloro-3-pyridinyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62330677
methyl (2R)-1-(6-bromopyridine-3-carbonyl)piperidine-2-carboxylate
CID 79833179
methyl 1-(5-fluoropyridine-3-carbonyl)piperidine-2-carboxylate
CID 113256468
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 43388589) is methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is YFGJOPXUBXASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-19-12(18)9-3-2-4-16(9)11(17)7-5-8(13)10(14)15-6-7/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 303.15 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43388589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).