methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate

C18H16N2O5 — CID 24608479

IUPACmethyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)n2c(=O)oc3ccccc32)c1
InChIInChI=1S/C18H16N2O5/c1-11(20-14-8-3-4-9-15(14)25-18(20)23)16(21)19-13-7-5-6-12(10-13)17(22)24-2/h3-11H,1-2H3,(H,19,21)
InChIKeyVVUZKSBPJKVMPT-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.58
Rot. Bonds4

About methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate

methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (PubChem CID 24608479) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
PubChem CID24608479
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)n2c(=O)oc3ccccc32)c1
InChIInChI=1S/C18H16N2O5/c1-11(20-14-8-3-4-9-15(14)25-18(20)23)16(21)19-13-7-5-6-12(10-13)17(22)24-2/h3-11H,1-2H3,(H,19,21)
InChIKeyVVUZKSBPJKVMPT-UHFFFAOYSA-N
XLogP2.58
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886772
N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 26124939
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
methyl 3-[(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110683349
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 24608968
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 26001599
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
(2S)-N-(4-cyclopentylsulfanylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 37400112
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
N-[3-[[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 55947366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate (CID 24608479) is methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)n2c(=O)oc3ccccc32)c1.
What is the InChIKey of methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
The InChIKey is VVUZKSBPJKVMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11(20-14-8-3-4-9-15(14)25-18(20)23)16(21)19-13-7-5-6-12(10-13)17(22)24-2/h3-11H,1-2H3,(H,19,21).
What are the key properties of methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate?
methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate has a molecular weight of 340.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 24608479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).