methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate

C13H16ClNO4 — CID 112687194

IUPACmethyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COC(C)C)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyDOJJTCMYZNVYTL-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate

methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate (PubChem CID 112687194) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
PubChem CID112687194
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namemethyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COC(C)C)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyDOJJTCMYZNVYTL-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
N-(2-chloro-5-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47423695
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
CID 79473643
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-propan-2-yloxyacetamide
CID 115949813
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 8910012
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate (CID 112687194) is methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)COC(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The InChIKey is DOJJTCMYZNVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate has a molecular weight of 285.73 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate is sourced from PubChem (CID 112687194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).