3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid

C14H19N3O2 — CID 65264867

IUPAC3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cccnc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-13(2,12(18)19)14(3,4)17-9-10-6-5-7-16-11(10)8-15/h5-7,17H,9H2,1-4H3,(H,18,19)
InChIKeyRUIYONMGNUYTLE-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.93
Rot. Bonds5

About 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65264867) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65264867
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1cccnc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-13(2,12(18)19)14(3,4)17-9-10-6-5-7-16-11(10)8-15/h5-7,17H,9H2,1-4H3,(H,18,19)
InChIKeyRUIYONMGNUYTLE-UHFFFAOYSA-N
XLogP1.93
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-oxopropyl)pyridine-2-carbonitrile
CID 69171955
(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
tert-butyl 2-(2-cyano-3-pyridinyl)acetate
CID 135394891
2,2,3-trimethyl-3-[(5-methylquinolin-8-yl)methylamino]butanoic acid
CID 167929353
3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
CID 106188268
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate
CID 62893726
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3-[(2-methylpropylamino)methyl]pyridine-2-carbonitrile
CID 62895521
3-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 62894169

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 65264867) is 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1cccnc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is RUIYONMGNUYTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-13(2,12(18)19)14(3,4)17-9-10-6-5-7-16-11(10)8-15/h5-7,17H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65264867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).