(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate

C21H19ClN2O4 — CID 55479074

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14(25)23-19(16-7-9-17(22)10-8-16)12-21(26)27-13-18-11-20(24-28-18)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3,(H,23,25)
InChIKeyUXJPHWDMSNAMAM-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.31
Rot. Bonds7

About (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate

(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 55479074) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID55479074
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14(25)23-19(16-7-9-17(22)10-8-16)12-21(26)27-13-18-11-20(24-28-18)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3,(H,23,25)
InChIKeyUXJPHWDMSNAMAM-UHFFFAOYSA-N
XLogP4.31
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807605
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
(3-methyl-1,2-oxazol-5-yl)methyl 3-(carbamoylamino)-3-phenylpropanoate
CID 42933062
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55541254
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030545
(2-phenyl-1,3-oxazol-4-yl)methyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378910
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate (CID 55479074) is (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is UXJPHWDMSNAMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14(25)23-19(16-7-9-17(22)10-8-16)12-21(26)27-13-18-11-20(24-28-18)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3,(H,23,25).
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 398.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55479074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).