3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid

C11H12ClNO3 — CID 62231249

IUPAC3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-13(10(14)6-11(15)16)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyOYBBFSXEYPKESC-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.77
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid

3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62231249) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62231249
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-13(10(14)6-11(15)16)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyOYBBFSXEYPKESC-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231087
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
2-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethoxy]acetic acid
CID 54941021
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
N-[(4-chlorophenyl)methyl]-N-methyl-2-methylsulfanylacetamide
CID 112790205
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-amino-N-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]acetamide
CID 60939022
N-[(4-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 31988550
3-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231414

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid (CID 62231249) is 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1ccc(Cl)cc1)C(=O)CC(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is OYBBFSXEYPKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-13(10(14)6-11(15)16)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid?
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62231249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).