methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate

C12H13N3O2 — CID 118695826

IUPACmethyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C#N)ncc1N1CCCC1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-6-9(7-13)14-8-11(10)15-4-2-3-5-15/h6,8H,2-5H2,1H3
InChIKeyREJFPUJTRBXVKF-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.34
Rot. Bonds2

About methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate

methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate (PubChem CID 118695826) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
PubChem CID118695826
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C#N)ncc1N1CCCC1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-6-9(7-13)14-8-11(10)15-4-2-3-5-15/h6,8H,2-5H2,1H3
InChIKeyREJFPUJTRBXVKF-UHFFFAOYSA-N
XLogP1.34
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate?
The IUPAC name of methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate (CID 118695826) is methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate is COC(=O)c1cc(C#N)ncc1N1CCCC1.
What is the InChIKey of methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate?
The InChIKey is REJFPUJTRBXVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)10-6-9(7-13)14-8-11(10)15-4-2-3-5-15/h6,8H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate?
methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate is sourced from PubChem (CID 118695826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).