[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

C25H26F2N2O7 — CID 174981142

IUPAC[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ocnc1C(=O)Oc1cccc(OC(F)F)c1OCc1ccccc1
InChIInChI=1S/C25H26F2N2O7/c1-15(29-24(31)36-25(2,3)4)20-19(28-14-33-20)22(30)34-17-11-8-12-18(35-23(26)27)21(17)32-13-16-9-6-5-7-10-16/h5-12,14-15,23H,13H2,1-4H3,(H,29,31)/t15-/m0/s1
InChIKeyMAFFARXJVQEAHY-HNNXBMFYSA-N
MW504.49 g/mol
LogP5.66
Rot. Bonds9

About [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 174981142) has the molecular formula C25H26F2N2O7 and a molecular weight of 504.49 g/mol. Its IUPAC name is [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID174981142
Molecular FormulaC25H26F2N2O7
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Name[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ocnc1C(=O)Oc1cccc(OC(F)F)c1OCc1ccccc1
InChIInChI=1S/C25H26F2N2O7/c1-15(29-24(31)36-25(2,3)4)20-19(28-14-33-20)22(30)34-17-11-8-12-18(35-23(26)27)21(17)32-13-16-9-6-5-7-10-16/h5-12,14-15,23H,13H2,1-4H3,(H,29,31)/t15-/m0/s1
InChIKeyMAFFARXJVQEAHY-HNNXBMFYSA-N
XLogP5.66
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174981198
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 4712684
ethyl 5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 52911130
tert-butyl N-[(1S)-1-(4-phenyl-1,3-oxazol-5-yl)ethyl]carbamate
CID 10661007
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
tert-butyl N-[(1R)-1-(8-methyl-4-phenylmethoxy-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]carbamate
CID 177366694
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
CID 142912870
methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
CID 67641638
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (CID 174981142) is [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is C[C@H](NC(=O)OC(C)(C)C)c1ocnc1C(=O)Oc1cccc(OC(F)F)c1OCc1ccccc1.
What is the InChIKey of [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is MAFFARXJVQEAHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F2N2O7/c1-15(29-24(31)36-25(2,3)4)20-19(28-14-33-20)22(30)34-17-11-8-12-18(35-23(26)27)21(17)32-13-16-9-6-5-7-10-16/h5-12,14-15,23H,13H2,1-4H3,(H,29,31)/t15-/m0/s1.
What are the key properties of [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 174981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).