[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate

C14H18N2O4 — CID 90842056

IUPAC[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C14H18N2O4/c1-5-10(17)12(18)20-11-8-15-7-6-9(11)16-13(19)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,19)
InChIKeyYVKXBCLYODAUOK-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.95
Rot. Bonds4

About [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate

[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate (PubChem CID 90842056) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate
PubChem CID90842056
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C14H18N2O4/c1-5-10(17)12(18)20-11-8-15-7-6-9(11)16-13(19)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,19)
InChIKeyYVKXBCLYODAUOK-UHFFFAOYSA-N
XLogP1.95
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
CID 6932609
methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
CID 176957322
2,2-dimethyl-N-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4-pyridinyl]propanamide;molecular hydrogen;propane
CID 142031482
ethyl 3-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate
CID 139270358
N-(3-formyl-4-pyridinyl)-2,2-dimethylpropanamide
CID 2779664
N-[4-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 135084117
2,2-dimethyl-N-[3-(4-methylbenzoyl)-4-pyridinyl]propanamide
CID 146673955
2-bromo-N-(3-bromo-4-pyridinyl)-2-methylpropanamide
CID 114328998
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
N-(2-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963576
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228
(4-methyl-3-pyridinyl) propanoate
CID 175779158

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate?
The IUPAC name of [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate (CID 90842056) is [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate.
What is the SMILES notation for [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate?
The canonical SMILES for [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate is CCC(=O)C(=O)Oc1cnccc1NC(=O)C(C)(C)C.
What is the InChIKey of [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate?
The InChIKey is YVKXBCLYODAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-5-10(17)12(18)20-11-8-15-7-6-9(11)16-13(19)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,19).
What are the key properties of [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate?
[4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate has a molecular weight of 278.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoylamino)-3-pyridinyl] 2-oxobutanoate is sourced from PubChem (CID 90842056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).