methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate

C11H13ClN2O2 — CID 167311278

IUPACmethyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1N1CCCC1
InChIInChI=1S/C11H13ClN2O2/c1-16-11(15)8-4-5-9(12)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
InChIKeyPPTKVANBWIHFPL-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.12
Rot. Bonds2

About methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate

methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 167311278) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID167311278
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namemethyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1N1CCCC1
InChIInChI=1S/C11H13ClN2O2/c1-16-11(15)8-4-5-9(12)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
InChIKeyPPTKVANBWIHFPL-UHFFFAOYSA-N
XLogP2.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 167311278) is methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1N1CCCC1.
What is the InChIKey of methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is PPTKVANBWIHFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-16-11(15)8-4-5-9(12)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3.
What are the key properties of methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate?
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 167311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).