tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate

C21H24Cl2N2O6 — CID 66756644

IUPACtert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(O)c1nc(-c2c(Cl)cccc2Cl)co1
InChIInChI=1S/C21H24Cl2N2O6/c1-5-9-29-20(28)25-14(10-16(26)31-21(2,3)4)18(27)19-24-15(11-30-19)17-12(22)7-6-8-13(17)23/h5-8,11,14,18,27H,1,9-10H2,2-4H3,(H,25,28)
InChIKeyWGWIOIHHHCNGSN-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.69
Rot. Bonds8

About tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate

tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 66756644) has the molecular formula C21H24Cl2N2O6 and a molecular weight of 471.34 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate
PubChem CID66756644
Molecular FormulaC21H24Cl2N2O6
Molecular Weight471.34 g/mol
Exact Mass470.10
IUPAC Nametert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(O)c1nc(-c2c(Cl)cccc2Cl)co1
InChIInChI=1S/C21H24Cl2N2O6/c1-5-9-29-20(28)25-14(10-16(26)31-21(2,3)4)18(27)19-24-15(11-30-19)17-12(22)7-6-8-13(17)23/h5-8,11,14,18,27H,1,9-10H2,2-4H3,(H,25,28)
InChIKeyWGWIOIHHHCNGSN-UHFFFAOYSA-N
XLogP4.69
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate (CID 66756644) is tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(O)c1nc(-c2c(Cl)cccc2Cl)co1.
What is the InChIKey of tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is WGWIOIHHHCNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6/c1-5-9-29-20(28)25-14(10-16(26)31-21(2,3)4)18(27)19-24-15(11-30-19)17-12(22)7-6-8-13(17)23/h5-8,11,14,18,27H,1,9-10H2,2-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate?
tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 471.34 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 66756644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).