methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

C17H20FN3O4 — CID 811002

IUPACmethyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)Nc2ccccc2F)C(C)(C)C)n1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)21(9-14-19-13(10-25-14)15(22)24-4)16(23)20-12-8-6-5-7-11(12)18/h5-8,10H,9H2,1-4H3,(H,20,23)
InChIKeyHLZOXDDQGIKXEV-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 811002) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID811002
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Namemethyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)Nc2ccccc2F)C(C)(C)C)n1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)21(9-14-19-13(10-25-14)15(22)24-4)16(23)20-12-8-6-5-7-11(12)18/h5-8,10H,9H2,1-4H3,(H,20,23)
InChIKeyHLZOXDDQGIKXEV-UHFFFAOYSA-N
XLogP3.43
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 811004
1-benzyl-1-tert-butyl-3-(2-fluorophenyl)urea
CID 4803240
methyl 2-[[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1196367
methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197447
methyl 2-[[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
CID 810996
methyl 2-[[cyclohexyl-[(2-ethoxyphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197711
methyl 2-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4265422
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3993680
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4030458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (CID 811002) is methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)Nc2ccccc2F)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HLZOXDDQGIKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,3)21(9-14-19-13(10-25-14)15(22)24-4)16(23)20-12-8-6-5-7-11(12)18/h5-8,10H,9H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 811002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).