2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate

C11H9ClNO5- — CID 71330930

IUPAC2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-18-11(17)8(10(15)16)13-9(14)6-2-4-7(12)5-3-6/h2-5,8H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyJABIGHANOCPTGR-UHFFFAOYSA-M
MW270.65 g/mol
LogP-0.64
Rot. Bonds4

About 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate

2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate (PubChem CID 71330930) has the molecular formula C11H9ClNO5- and a molecular weight of 270.65 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
PubChem CID71330930
Molecular FormulaC11H9ClNO5-
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-18-11(17)8(10(15)16)13-9(14)6-2-4-7(12)5-3-6/h2-5,8H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyJABIGHANOCPTGR-UHFFFAOYSA-M
XLogP-0.64
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propan-2-ylbenzamide
CID 24045
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516349
methyl 2-[(4-iodobenzoyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268189
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl 2-[(4-chlorobenzoyl)amino]-2-(3-hydroxy-6-bicyclo[3.1.0]hexanyl)acetate
CID 153288965
methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
CID 122226545
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate (CID 71330930) is 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate is COC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate?
The InChIKey is JABIGHANOCPTGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10ClNO5/c1-18-11(17)8(10(15)16)13-9(14)6-2-4-7(12)5-3-6/h2-5,8H,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate?
2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate has a molecular weight of 270.65 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate is sourced from PubChem (CID 71330930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).