methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate

C13H15Cl2NO3 — CID 10063590

IUPACmethyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
SMILESCOC(=O)C(CCl)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H15Cl2NO3/c1-19-13(18)11(7-14)16(12(17)8-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZEAKGYLXOWVECR-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate

methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate (PubChem CID 10063590) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
PubChem CID10063590
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Namemethyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
SMILESCOC(=O)C(CCl)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H15Cl2NO3/c1-19-13(18)11(7-14)16(12(17)8-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZEAKGYLXOWVECR-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
CID 101386396
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2R)-2-[[(2S)-2-aminopropanoyl]-benzylamino]butanoate
CID 171572065
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate
CID 146425630
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
CID 67418082
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
CID 67417486
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate?
The IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate (CID 10063590) is methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate.
What is the SMILES notation for methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate?
The canonical SMILES for methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate is COC(=O)C(CCl)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate?
The InChIKey is ZEAKGYLXOWVECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-19-13(18)11(7-14)16(12(17)8-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate?
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate has a molecular weight of 304.17 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate is sourced from PubChem (CID 10063590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).