methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate

C12H12Cl3NO3 — CID 103492991

IUPACmethyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3NO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyWKZZMJRYBRXALR-UHFFFAOYSA-N
MW324.59 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate

methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate (PubChem CID 103492991) has the molecular formula C12H12Cl3NO3 and a molecular weight of 324.59 g/mol. Its IUPAC name is methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
PubChem CID103492991
Molecular FormulaC12H12Cl3NO3
Molecular Weight324.59 g/mol
Exact Mass322.99
IUPAC Namemethyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3NO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyWKZZMJRYBRXALR-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344
3-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-hydroxypropanamide
CID 107261200
2-(3,4-dichlorophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 81485987
2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220573
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
[2-(ethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514718
[(1S)-1-(2-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 8916186
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656
N-(3-aminopropyl)-2-(3,4-dichlorophenyl)acetamide;hydrochloride
CID 119407523

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate?
The IUPAC name of methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate (CID 103492991) is methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate is COC(=O)C(Cl)CNC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate?
The InChIKey is WKZZMJRYBRXALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate?
methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate has a molecular weight of 324.59 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 103492991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).