methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate

C13H18N2O4 — CID 22910259

IUPACmethyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1cccnc1)C(C)C
InChIInChI=1S/C13H18N2O4/c1-9(2)11(12(16)18-3)15-13(17)19-8-10-5-4-6-14-7-10/h4-7,9,11H,8H2,1-3H3,(H,15,17)
InChIKeyZOLKQNSKOGQZDP-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.51
Rot. Bonds5

About methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate

methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate (PubChem CID 22910259) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
PubChem CID22910259
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1cccnc1)C(C)C
InChIInChI=1S/C13H18N2O4/c1-9(2)11(12(16)18-3)15-13(17)19-8-10-5-4-6-14-7-10/h4-7,9,11H,8H2,1-3H3,(H,15,17)
InChIKeyZOLKQNSKOGQZDP-UHFFFAOYSA-N
XLogP1.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915
(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
CID 67405746
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate (CID 22910259) is methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate is COC(=O)C(NC(=O)OCc1cccnc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The InChIKey is ZOLKQNSKOGQZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)11(12(16)18-3)15-13(17)19-8-10-5-4-6-14-7-10/h4-7,9,11H,8H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate has a molecular weight of 266.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 22910259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).