2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate

C13H18N2O2 — CID 134242649

IUPAC2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(C)C)c(N)n1
InChIInChI=1S/C13H18N2O2/c1-9(2)8-17-12(16)7-6-11-5-4-10(3)15-13(11)14/h4-7,9H,8H2,1-3H3,(H2,14,15)/b7-6+
InChIKeyYMCCRRTYEYHYSV-VOTSOKGWSA-N
MW234.30 g/mol
LogP2.18
Rot. Bonds4

About 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate

2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 134242649) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
PubChem CID134242649
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(C)C)c(N)n1
InChIInChI=1S/C13H18N2O2/c1-9(2)8-17-12(16)7-6-11-5-4-10(3)15-13(11)14/h4-7,9H,8H2,1-3H3,(H2,14,15)/b7-6+
InChIKeyYMCCRRTYEYHYSV-VOTSOKGWSA-N
XLogP2.18
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl (E)-3-[2-methyl-6-(2-methylpropoxy)quinolin-4-yl]prop-2-enoate
CID 82580047
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoate
CID 23124921
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate (CID 134242649) is 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(C)C)c(N)n1.
What is the InChIKey of 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is YMCCRRTYEYHYSV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)8-17-12(16)7-6-11-5-4-10(3)15-13(11)14/h4-7,9H,8H2,1-3H3,(H2,14,15)/b7-6+.
What are the key properties of 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate?
2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 134242649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).