methyl 2-amino-3-propanoylbenzoate

C11H13NO3 — CID 134648415

IUPACmethyl 2-amino-3-propanoylbenzoate
SMILESCCC(=O)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C11H13NO3/c1-3-9(13)7-5-4-6-8(10(7)12)11(14)15-2/h4-6H,3,12H2,1-2H3
InChIKeyZIVNXJCZAZIWPM-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-amino-3-propanoylbenzoate

methyl 2-amino-3-propanoylbenzoate (PubChem CID 134648415) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2-amino-3-propanoylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-propanoylbenzoate
PubChem CID134648415
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2-amino-3-propanoylbenzoate
SMILESCCC(=O)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C11H13NO3/c1-3-9(13)7-5-4-6-8(10(7)12)11(14)15-2/h4-6H,3,12H2,1-2H3
InChIKeyZIVNXJCZAZIWPM-UHFFFAOYSA-N
XLogP1.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-propanoylbenzoate?
The IUPAC name of methyl 2-amino-3-propanoylbenzoate (CID 134648415) is methyl 2-amino-3-propanoylbenzoate.
What is the SMILES notation for methyl 2-amino-3-propanoylbenzoate?
The canonical SMILES for methyl 2-amino-3-propanoylbenzoate is CCC(=O)c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-propanoylbenzoate?
The InChIKey is ZIVNXJCZAZIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-9(13)7-5-4-6-8(10(7)12)11(14)15-2/h4-6H,3,12H2,1-2H3.
What are the key properties of methyl 2-amino-3-propanoylbenzoate?
methyl 2-amino-3-propanoylbenzoate has a molecular weight of 207.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-propanoylbenzoate is sourced from PubChem (CID 134648415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).