methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate

C12H16N2O3 — CID 169166842

IUPACmethyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C/N)c1cccc(C(C)(C)O)n1
InChIInChI=1S/C12H16N2O3/c1-12(2,16)10-6-4-5-9(14-10)8(7-13)11(15)17-3/h4-7,16H,13H2,1-3H3/b8-7+
InChIKeyCIOPIZUBPDQNII-BQYQJAHWSA-N
MW236.27 g/mol
LogP0.78
Rot. Bonds3

About methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate

methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate (PubChem CID 169166842) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate
PubChem CID169166842
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C/N)c1cccc(C(C)(C)O)n1
InChIInChI=1S/C12H16N2O3/c1-12(2,16)10-6-4-5-9(14-10)8(7-13)11(15)17-3/h4-7,16H,13H2,1-3H3/b8-7+
InChIKeyCIOPIZUBPDQNII-BQYQJAHWSA-N
XLogP0.78
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
CID 155437518
methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate
CID 176959338
methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate
CID 99728623
2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propanamide
CID 175768787
N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-6-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
CID 146292205
2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid
CID 132516457
6-(2-methyl-3-oxobutan-2-yl)pyridine-2-carboxylic acid
CID 118860112
2-[6-(2-aminoethyl)-2-pyridinyl]propan-2-ol
CID 155007002
CID 174091336
CID 174091336
methyl (Z)-3-(dimethylamino)-2-quinolin-2-ylprop-2-enoate
CID 15669701
[6-(hydroxy-methoxy-pyridin-2-ylmethyl)-2-pyridinyl]-pyridin-2-ylmethanone
CID 102029756
6-(2-hydroxypropan-2-yl)-N-[6-methoxy-2-(oxan-4-yl)indazol-5-yl]pyridine-2-carboxamide
CID 137377513

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate (CID 169166842) is methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate is COC(=O)/C(=C/N)c1cccc(C(C)(C)O)n1.
What is the InChIKey of methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate?
The InChIKey is CIOPIZUBPDQNII-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,16)10-6-4-5-9(14-10)8(7-13)11(15)17-3/h4-7,16H,13H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate?
methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 169166842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).