1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

C12H13N3O2 — CID 62893590

IUPAC1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1CN1CCCC1C(=O)O
InChIInChI=1S/C12H13N3O2/c13-7-10-9(3-1-5-14-10)8-15-6-2-4-11(15)12(16)17/h1,3,5,11H,2,4,6,8H2,(H,16,17)
InChIKeyKPQJTKZCFRJOLJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.00
Rot. Bonds3

About 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 62893590) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID62893590
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1CN1CCCC1C(=O)O
InChIInChI=1S/C12H13N3O2/c13-7-10-9(3-1-5-14-10)8-15-6-2-4-11(15)12(16)17/h1,3,5,11H,2,4,6,8H2,(H,16,17)
InChIKeyKPQJTKZCFRJOLJ-UHFFFAOYSA-N
XLogP1.00
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (CID 62893590) is 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is N#Cc1ncccc1CN1CCCC1C(=O)O.
What is the InChIKey of 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KPQJTKZCFRJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-10-9(3-1-5-14-10)8-15-6-2-4-11(15)12(16)17/h1,3,5,11H,2,4,6,8H2,(H,16,17).
What are the key properties of 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).