3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate

C13H18N2O3 — CID 171414103

IUPAC3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
SMILESCC(C)C(C)OC(=O)CNC(=O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9(2)10(3)18-12(16)8-15-13(17)11-5-4-6-14-7-11/h4-7,9-10H,8H2,1-3H3,(H,15,17)
InChIKeyOURQTVYAAGDUAK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.40
Rot. Bonds5

About 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate

3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate (PubChem CID 171414103) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
PubChem CID171414103
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
SMILESCC(C)C(C)OC(=O)CNC(=O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9(2)10(3)18-12(16)8-15-13(17)11-5-4-6-14-7-11/h4-7,9-10H,8H2,1-3H3,(H,15,17)
InChIKeyOURQTVYAAGDUAK-UHFFFAOYSA-N
XLogP1.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]pyridine-3-carboxamide
CID 166223531
N-(propan-2-yloxymethyl)pyridine-3-carboxamide
CID 3794279
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
N-(6-methyl-2,5-dioxoheptyl)pyridine-3-carboxamide
CID 171414093
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-(2-hydrazinyl-2-oxoethyl)pyridine-3-carboxamide
CID 39070404
N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]pyridine-3-carboxamide
CID 110705497
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 118210842
N-[2-(4-methylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705464

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate?
The IUPAC name of 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate (CID 171414103) is 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate.
What is the SMILES notation for 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate?
The canonical SMILES for 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate is CC(C)C(C)OC(=O)CNC(=O)c1cccnc1.
What is the InChIKey of 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate?
The InChIKey is OURQTVYAAGDUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)10(3)18-12(16)8-15-13(17)11-5-4-6-14-7-11/h4-7,9-10H,8H2,1-3H3,(H,15,17).
What are the key properties of 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate?
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate has a molecular weight of 250.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate is sourced from PubChem (CID 171414103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).