2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid

C12H13N3O2 — CID 115487257

IUPAC2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(N2CCCC2CC(=O)O)cn1
InChIInChI=1S/C12H13N3O2/c13-7-9-3-4-11(8-14-9)15-5-1-2-10(15)6-12(16)17/h3-4,8,10H,1-2,5-6H2,(H,16,17)
InChIKeyQVVWEKOBXRDXMZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.40
Rot. Bonds3

About 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid

2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid (PubChem CID 115487257) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
PubChem CID115487257
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(N2CCCC2CC(=O)O)cn1
InChIInChI=1S/C12H13N3O2/c13-7-9-3-4-11(8-14-9)15-5-1-2-10(15)6-12(16)17/h3-4,8,10H,1-2,5-6H2,(H,16,17)
InChIKeyQVVWEKOBXRDXMZ-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid (CID 115487257) is 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid is N#Cc1ccc(N2CCCC2CC(=O)O)cn1.
What is the InChIKey of 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is QVVWEKOBXRDXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-9-3-4-11(8-14-9)15-5-1-2-10(15)6-12(16)17/h3-4,8,10H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid?
2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 115487257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).