methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate

C12H12ClNO5 — CID 139842672

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)Oc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C12H12ClNO5/c1-7(15)10(11(16)18-2)14-12(17)19-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3,(H,14,17)
InChIKeyUHKHXFNYUTXDSY-UHFFFAOYSA-N
MW285.68 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate

methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate (PubChem CID 139842672) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate
PubChem CID139842672
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate
SMILESCOC(=O)C(NC(=O)Oc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C12H12ClNO5/c1-7(15)10(11(16)18-2)14-12(17)19-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3,(H,14,17)
InChIKeyUHKHXFNYUTXDSY-UHFFFAOYSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl) acetate
CID 13410
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
(4-chlorophenyl) N-(2-methylprop-2-enoyl)carbamate
CID 59518611
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
CID 139842659
phenyl N-[1-(4-chlorophenyl)-2-methylpropyl]carbamate
CID 60709177
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
phenyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
CID 101077414
2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
CID 71330930
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate (CID 139842672) is methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate is COC(=O)C(NC(=O)Oc1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate?
The InChIKey is UHKHXFNYUTXDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-7(15)10(11(16)18-2)14-12(17)19-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3,(H,14,17).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate?
methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate has a molecular weight of 285.68 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate is sourced from PubChem (CID 139842672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).