methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate

C10H10ClNO3 — CID 13290635

IUPACmethyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO3/c1-15-10(14)8(12)9(13)6-3-2-4-7(11)5-6/h2-5,8H,12H2,1H3
InChIKeyNOGAYOYESWVRMF-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate

methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate (PubChem CID 13290635) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate
PubChem CID13290635
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Namemethyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO3/c1-15-10(14)8(12)9(13)6-3-2-4-7(11)5-6/h2-5,8H,12H2,1H3
InChIKeyNOGAYOYESWVRMF-UHFFFAOYSA-N
XLogP1.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate (CID 13290635) is methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate is COC(=O)C(N)C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate?
The InChIKey is NOGAYOYESWVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-15-10(14)8(12)9(13)6-3-2-4-7(11)5-6/h2-5,8H,12H2,1H3.
What are the key properties of methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate?
methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate has a molecular weight of 227.65 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 13290635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).