[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate

C21H27FN2O6 — CID 174982825

IUPAC[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
SMILESCCOc1ccc(-c2nc(C(=O)F)c([C@H](C)OC(=O)NC(C)(C)C)o2)cc1OCC
InChIInChI=1S/C21H27FN2O6/c1-7-27-14-10-9-13(11-15(14)28-8-2)19-23-16(18(22)25)17(30-19)12(3)29-20(26)24-21(4,5)6/h9-12H,7-8H2,1-6H3,(H,24,26)/t12-/m0/s1
InChIKeyIUSZKVUOXHYVKQ-LBPRGKRZSA-N
MW422.45 g/mol
LogP4.83
Rot. Bonds8

About [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate

[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate (PubChem CID 174982825) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
PubChem CID174982825
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
SMILESCCOc1ccc(-c2nc(C(=O)F)c([C@H](C)OC(=O)NC(C)(C)C)o2)cc1OCC
InChIInChI=1S/C21H27FN2O6/c1-7-27-14-10-9-13(11-15(14)28-8-2)19-23-16(18(22)25)17(30-19)12(3)29-20(26)24-21(4,5)6/h9-12H,7-8H2,1-6H3,(H,24,26)/t12-/m0/s1
InChIKeyIUSZKVUOXHYVKQ-LBPRGKRZSA-N
XLogP4.83
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate (CID 174982825) is [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate is CCOc1ccc(-c2nc(C(=O)F)c([C@H](C)OC(=O)NC(C)(C)C)o2)cc1OCC.
What is the InChIKey of [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate?
The InChIKey is IUSZKVUOXHYVKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27FN2O6/c1-7-27-14-10-9-13(11-15(14)28-8-2)19-23-16(18(22)25)17(30-19)12(3)29-20(26)24-21(4,5)6/h9-12H,7-8H2,1-6H3,(H,24,26)/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate has a molecular weight of 422.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 174982825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).