methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate

C13H18N2O3 — CID 103230086

IUPACmethyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1cccnc1OC
InChIInChI=1S/C13H18N2O3/c1-10(13(16)18-3)6-8-14-9-11-5-4-7-15-12(11)17-2/h4-7,14H,8-9H2,1-3H3/b10-6+
InChIKeyXJGGMHADJNYJBP-UXBLZVDNSA-N
MW250.30 g/mol
LogP1.30
Rot. Bonds6

About methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate

methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate (PubChem CID 103230086) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate
PubChem CID103230086
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1cccnc1OC
InChIInChI=1S/C13H18N2O3/c1-10(13(16)18-3)6-8-14-9-11-5-4-7-15-12(11)17-2/h4-7,14H,8-9H2,1-3H3/b10-6+
InChIKeyXJGGMHADJNYJBP-UXBLZVDNSA-N
XLogP1.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
(2S)-1-[(2-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 106931879
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
CID 103230468
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
4-hydroxy-N-[(2-methoxy-3-pyridinyl)methyl]butanamide
CID 79204552
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
1-(azepan-1-yl)-2-[(2-methoxy-3-pyridinyl)methylamino]ethanone
CID 60859816
N'-[(2-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 21271684
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzene-1,3-diol
CID 54926945
2-[(2-methoxy-3-pyridinyl)methylamino]ethanesulfonamide
CID 114384819

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate (CID 103230086) is methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNCc1cccnc1OC.
What is the InChIKey of methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate?
The InChIKey is XJGGMHADJNYJBP-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(13(16)18-3)6-8-14-9-11-5-4-7-15-12(11)17-2/h4-7,14H,8-9H2,1-3H3/b10-6+.
What are the key properties of methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate?
methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103230086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).