3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid

C11H11NO4 — CID 169460852

IUPAC3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cccc(C=CC(=O)O)c1N
InChIInChI=1S/C11H11NO4/c1-16-11(15)8-4-2-3-7(10(8)12)5-6-9(13)14/h2-6H,12H2,1H3,(H,13,14)
InChIKeyJCRFVQPWGBVHGE-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.15
Rot. Bonds3

About 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid

3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid (PubChem CID 169460852) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
PubChem CID169460852
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1cccc(C=CC(=O)O)c1N
InChIInChI=1S/C11H11NO4/c1-16-11(15)8-4-2-3-7(10(8)12)5-6-9(13)14/h2-6H,12H2,1H3,(H,13,14)
InChIKeyJCRFVQPWGBVHGE-UHFFFAOYSA-N
XLogP1.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.15
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

methyl 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid (CID 169460852) is 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid is COC(=O)c1cccc(C=CC(=O)O)c1N.
What is the InChIKey of 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is JCRFVQPWGBVHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11(15)8-4-2-3-7(10(8)12)5-6-9(13)14/h2-6H,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid?
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).