methyl 4-amino-3-(3-oxopropyl)benzoate

C11H13NO3 — CID 134648414

IUPACmethyl 4-amino-3-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CCC=O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)9-4-5-10(12)8(7-9)3-2-6-13/h4-7H,2-3,12H2,1H3
InChIKeyWSBUIUQZSHKLFF-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.19
Rot. Bonds4

About methyl 4-amino-3-(3-oxopropyl)benzoate

methyl 4-amino-3-(3-oxopropyl)benzoate (PubChem CID 134648414) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 4-amino-3-(3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-oxopropyl)benzoate
PubChem CID134648414
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 4-amino-3-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CCC=O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)9-4-5-10(12)8(7-9)3-2-6-13/h4-7H,2-3,12H2,1H3
InChIKeyWSBUIUQZSHKLFF-UHFFFAOYSA-N
XLogP1.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
CID 142435878
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-oxopropyl)benzoate?
The IUPAC name of methyl 4-amino-3-(3-oxopropyl)benzoate (CID 134648414) is methyl 4-amino-3-(3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(3-oxopropyl)benzoate is COC(=O)c1ccc(N)c(CCC=O)c1.
What is the InChIKey of methyl 4-amino-3-(3-oxopropyl)benzoate?
The InChIKey is WSBUIUQZSHKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)9-4-5-10(12)8(7-9)3-2-6-13/h4-7H,2-3,12H2,1H3.
What are the key properties of methyl 4-amino-3-(3-oxopropyl)benzoate?
methyl 4-amino-3-(3-oxopropyl)benzoate has a molecular weight of 207.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3-oxopropyl)benzoate is sourced from PubChem (CID 134648414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).