tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate

C13H17NO4 — CID 142735991

IUPACtert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)CC(c2ccoc2)=NO1
InChIInChI=1S/C13H17NO4/c1-12(2,3)17-11(15)13(4)7-10(14-18-13)9-5-6-16-8-9/h5-6,8H,7H2,1-4H3/t13-/m0/s1
InChIKeyBOXWUSDUGFUWDQ-ZDUSSCGKSA-N
MW251.28 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate

tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 142735991) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID142735991
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)CC(c2ccoc2)=NO1
InChIInChI=1S/C13H17NO4/c1-12(2,3)17-11(15)13(4)7-10(14-18-13)9-5-6-16-8-9/h5-6,8H,7H2,1-4H3/t13-/m0/s1
InChIKeyBOXWUSDUGFUWDQ-ZDUSSCGKSA-N
XLogP2.50
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 142735991) is tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)[C@]1(C)CC(c2ccoc2)=NO1.
What is the InChIKey of tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BOXWUSDUGFUWDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-12(2,3)17-11(15)13(4)7-10(14-18-13)9-5-6-16-8-9/h5-6,8H,7H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 142735991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).