(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid

C12H13NO4 — CID 94230901

IUPAC(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)Nc1cc(/C=C/C(=O)O)ccc1C
InChIInChI=1S/C12H13NO4/c1-8-3-4-9(5-6-11(14)15)7-10(8)13-12(16)17-2/h3-7H,1-2H3,(H,13,16)(H,14,15)/b6-5+
InChIKeyYNXZUAPRARZCKM-AATRIKPKSA-N
MW235.24 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid (PubChem CID 94230901) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
PubChem CID94230901
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)Nc1cc(/C=C/C(=O)O)ccc1C
InChIInChI=1S/C12H13NO4/c1-8-3-4-9(5-6-11(14)15)7-10(8)13-12(16)17-2/h3-7H,1-2H3,(H,13,16)(H,14,15)/b6-5+
InChIKeyYNXZUAPRARZCKM-AATRIKPKSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
CID 83149473
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid (CID 94230901) is (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid is COC(=O)Nc1cc(/C=C/C(=O)O)ccc1C.
What is the InChIKey of (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is YNXZUAPRARZCKM-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-3-4-9(5-6-11(14)15)7-10(8)13-12(16)17-2/h3-7H,1-2H3,(H,13,16)(H,14,15)/b6-5+.
What are the key properties of (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 94230901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).