methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate

C18H19NO4 — CID 25137342

IUPACmethyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc(N)c(C(=O)OC)c2)c1
InChIInChI=1S/C18H19NO4/c1-3-23-17(20)14-6-4-5-12(10-14)9-13-7-8-16(19)15(11-13)18(21)22-2/h4-8,10-11H,3,9,19H2,1-2H3
InChIKeyHQNSJFWQCZWKDT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate

methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate (PubChem CID 25137342) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate
PubChem CID25137342
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc(N)c(C(=O)OC)c2)c1
InChIInChI=1S/C18H19NO4/c1-3-23-17(20)14-6-4-5-12(10-14)9-13-7-8-16(19)15(11-13)18(21)22-2/h4-8,10-11H,3,9,19H2,1-2H3
InChIKeyHQNSJFWQCZWKDT-UHFFFAOYSA-N
XLogP2.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
ethyl 3-(2-aminoanilino)benzoate
CID 59419795

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate?
The IUPAC name of methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate (CID 25137342) is methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate is CCOC(=O)c1cccc(Cc2ccc(N)c(C(=O)OC)c2)c1.
What is the InChIKey of methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate?
The InChIKey is HQNSJFWQCZWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-23-17(20)14-6-4-5-12(10-14)9-13-7-8-16(19)15(11-13)18(21)22-2/h4-8,10-11H,3,9,19H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate?
methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate is sourced from PubChem (CID 25137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).