3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid

C17H20N2O6 — CID 19596598

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOc1noc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C17H20N2O6/c1-17(2,3)24-16(22)18-9-10-23-14-12(15(20)21)13(25-19-14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyHXDKFEUVQKFDPV-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.94
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 19596598) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID19596598
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOc1noc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C17H20N2O6/c1-17(2,3)24-16(22)18-9-10-23-14-12(15(20)21)13(25-19-14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyHXDKFEUVQKFDPV-UHFFFAOYSA-N
XLogP2.94
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-(methylcarbamoyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596513
tert-butyl N-[2-[[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596701
tert-butyl N-[2-[[4-(1-hydroxy-3-methylbutyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596637
tert-butyl N-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596673
tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 159607170
tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596743
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 66929171
tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453940
tert-butyl N-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]ethyl]carbamate
CID 133482508
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid (CID 19596598) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCOc1noc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is HXDKFEUVQKFDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2,3)24-16(22)18-9-10-23-14-12(15(20)21)13(25-19-14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 19596598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).