3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid

C11H12ClNO4 — CID 115163377

IUPAC3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CNC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-17-9-3-2-7(4-8(9)12)6-13-10(14)5-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAJOVSCODEOOMFZ-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.44
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid

3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163377) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163377
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CNC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-17-9-3-2-7(4-8(9)12)6-13-10(14)5-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAJOVSCODEOOMFZ-UHFFFAOYSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(3-chloro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119337512
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid (CID 115163377) is 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid is COc1ccc(CNC(=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is AJOVSCODEOOMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-17-9-3-2-7(4-8(9)12)6-13-10(14)5-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).