methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate

C11H16N2O2 — CID 115233602

IUPACmethyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccncc1
InChIInChI=1S/C11H16N2O2/c1-11(2,10(14)15-3)8-13-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,12,13)
InChIKeyBTXARJLQKBXRMK-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.69
Rot. Bonds4

About methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate

methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate (PubChem CID 115233602) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
PubChem CID115233602
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccncc1
InChIInChI=1S/C11H16N2O2/c1-11(2,10(14)15-3)8-13-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,12,13)
InChIKeyBTXARJLQKBXRMK-UHFFFAOYSA-N
XLogP1.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl 2,2-dimethyl-3-oxo-3-(pyridin-4-ylamino)propanoate
CID 115174758
3,3-dimethyl-4-(pyridin-4-ylamino)butanoic acid
CID 115220231
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
CID 23065812
CID 23065812
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate (CID 115233602) is methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate is COC(=O)C(C)(C)CNc1ccncc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate?
The InChIKey is BTXARJLQKBXRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,10(14)15-3)8-13-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H,12,13).
What are the key properties of methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate?
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate has a molecular weight of 208.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate is sourced from PubChem (CID 115233602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).