1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid

C13H15N3O2 — CID 106742757

IUPAC1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1cnccc1C#N
InChIInChI=1S/C13H15N3O2/c1-9-6-10(13(17)18)3-5-16(9)12-8-15-4-2-11(12)7-14/h2,4,8-10H,3,5-6H2,1H3,(H,17,18)
InChIKeyMPSUYBJCMYHJLJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.64
Rot. Bonds2

About 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid

1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742757) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106742757
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1cnccc1C#N
InChIInChI=1S/C13H15N3O2/c1-9-6-10(13(17)18)3-5-16(9)12-8-15-4-2-11(12)7-14/h2,4,8-10H,3,5-6H2,1H3,(H,17,18)
InChIKeyMPSUYBJCMYHJLJ-UHFFFAOYSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid (CID 106742757) is 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1c1cnccc1C#N.
What is the InChIKey of 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is MPSUYBJCMYHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-6-10(13(17)18)3-5-16(9)12-8-15-4-2-11(12)7-14/h2,4,8-10H,3,5-6H2,1H3,(H,17,18).
What are the key properties of 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid?
1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).