[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate

C12H15ClN2O2 — CID 73353403

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2O2/c1-15-6-2-3-10(15)8-17-12(16)9-4-5-11(13)14-7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyBGFXQHQMJCEQEA-JTQLQIEISA-N
MW254.72 g/mol
LogP1.99
Rot. Bonds3

About [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate

[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 73353403) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID73353403
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2O2/c1-15-6-2-3-10(15)8-17-12(16)9-4-5-11(13)14-7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyBGFXQHQMJCEQEA-JTQLQIEISA-N
XLogP1.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Nicotinate
CID 7151
6-Chloronicotinic acid
CID 79222
Ethyl Nicotinate
CID 69188
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
(Tetrahydro-2-furanyl)methyl 3-pyridinecarboxylate
CID 6260
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507
Propyl nicotinate
CID 24331

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate (CID 73353403) is [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate is CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is BGFXQHQMJCEQEA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15-6-2-3-10(15)8-17-12(16)9-4-5-11(13)14-7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate?
[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 73353403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).