2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid

C13H15N3O2 — CID 114765472

IUPAC2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C#N)cc(N2CCC(CC(=O)O)C2)n1
InChIInChI=1S/C13H15N3O2/c1-9-4-11(7-14)5-12(15-9)16-3-2-10(8-16)6-13(17)18/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyLDKJFCYCLNXWPI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.56
Rot. Bonds3

About 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid

2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid (PubChem CID 114765472) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
PubChem CID114765472
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C#N)cc(N2CCC(CC(=O)O)C2)n1
InChIInChI=1S/C13H15N3O2/c1-9-4-11(7-14)5-12(15-9)16-3-2-10(8-16)6-13(17)18/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyLDKJFCYCLNXWPI-UHFFFAOYSA-N
XLogP1.56
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid (CID 114765472) is 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid is Cc1cc(C#N)cc(N2CCC(CC(=O)O)C2)n1.
What is the InChIKey of 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is LDKJFCYCLNXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-4-11(7-14)5-12(15-9)16-3-2-10(8-16)6-13(17)18/h4-5,10H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 114765472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).