1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid

C12H13N3O2 — CID 115487309

IUPAC1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1ccc(C#N)nc1
InChIInChI=1S/C12H13N3O2/c1-12(11(16)17)5-2-6-15(12)10-4-3-9(7-13)14-8-10/h3-4,8H,2,5-6H2,1H3,(H,16,17)
InChIKeyPJEFWLMZFCFLHU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.40
Rot. Bonds2

About 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid

1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 115487309) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID115487309
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1ccc(C#N)nc1
InChIInChI=1S/C12H13N3O2/c1-12(11(16)17)5-2-6-15(12)10-4-3-9(7-13)14-8-10/h3-4,8H,2,5-6H2,1H3,(H,16,17)
InChIKeyPJEFWLMZFCFLHU-UHFFFAOYSA-N
XLogP1.40
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-cyano-3-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 113320480
5-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 115871405
1-(6-cyano-3-pyridinyl)-3-propylpiperidine-3-carboxylic acid
CID 115487290
5-(4,4-dimethylazepan-1-yl)pyridine-2-carbonitrile
CID 79839803
1-(6-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150514
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
CID 115487756
2-[1-(6-cyano-3-pyridinyl)piperidin-3-yl]acetic acid
CID 113320477
1-(2-carbamoyl-4-pyridinyl)-2-methylpiperidine-2-carboxylic acid
CID 104595845
2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 115487257
1-(2-methoxy-4-pyridinyl)-2-methylpiperidine-2-carboxylic acid
CID 113430727
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106
1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595788

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid (CID 115487309) is 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1c1ccc(C#N)nc1.
What is the InChIKey of 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PJEFWLMZFCFLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(11(16)17)5-2-6-15(12)10-4-3-9(7-13)14-8-10/h3-4,8H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115487309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).