3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid

C12H13NO4 — CID 169461014

IUPAC3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cc(N)c1C
InChIInChI=1S/C12H13NO4/c1-7-9(12(16)17-2)5-8(6-10(7)13)3-4-11(14)15/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyYWQFYVMZPFMFEU-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.46
Rot. Bonds3

About 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid

3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid (PubChem CID 169461014) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
PubChem CID169461014
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cc(N)c1C
InChIInChI=1S/C12H13NO4/c1-7-9(12(16)17-2)5-8(6-10(7)13)3-4-11(14)15/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyYWQFYVMZPFMFEU-UHFFFAOYSA-N
XLogP1.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
methyl 3-amino-5-iodo-2-methylbenzoate
CID 131332770
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid (CID 169461014) is 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid is COC(=O)c1cc(C=CC(=O)O)cc(N)c1C.
What is the InChIKey of 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
The InChIKey is YWQFYVMZPFMFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-9(12(16)17-2)5-8(6-10(7)13)3-4-11(14)15/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid?
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169461014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).