[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H19ClFN3O5 — CID 2098340

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C18H19ClFN3O5/c1-9(2)7-21-18(26)22-13(24)8-27-17(25)14-10(3)28-23-16(14)15-11(19)5-4-6-12(15)20/h4-6,9H,7-8H2,1-3H3,(H2,21,22,24,26)
InChIKeyGMIGMYPVDQAGIP-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.08
Rot. Bonds6

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2098340) has the molecular formula C18H19ClFN3O5 and a molecular weight of 411.82 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2098340
Molecular FormulaC18H19ClFN3O5
Molecular Weight411.82 g/mol
Exact Mass411.10
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C18H19ClFN3O5/c1-9(2)7-21-18(26)22-13(24)8-27-17(25)14-10(3)28-23-16(14)15-11(19)5-4-6-12(15)20/h4-6,9H,7-8H2,1-3H3,(H2,21,22,24,26)
InChIKeyGMIGMYPVDQAGIP-UHFFFAOYSA-N
XLogP3.08
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2481042
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681595
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 4455955
[1-[1-(2,4-Dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4781056
Methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)acetate
CID 651066
[2-(Benzhydrylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2371617
[2-(Cyclopropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2371752
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2418762
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2456379
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 4828962
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 24979664
(2-Oxo-2-piperidin-1-ylethyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2097598

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2098340) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is GMIGMYPVDQAGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O5/c1-9(2)7-21-18(26)22-13(24)8-27-17(25)14-10(3)28-23-16(14)15-11(19)5-4-6-12(15)20/h4-6,9H,7-8H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 411.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2098340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).