3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C13H23NO3 — CID 597694

IUPAC3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C(C)(C)O)CCCN12
InChIInChI=1S/C13H23NO3/c1-11(2,3)9-14-8-6-7-13(14,10(15)17-9)12(4,5)16/h9,16H,6-8H2,1-5H3
InChIKeyXVZDPEYHLFPZCY-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.52
Rot. Bonds1

About 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 597694) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID597694
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C(C)(C)O)CCCN12
InChIInChI=1S/C13H23NO3/c1-11(2,3)9-14-8-6-7-13(14,10(15)17-9)12(4,5)16/h9,16H,6-8H2,1-5H3
InChIKeyXVZDPEYHLFPZCY-UHFFFAOYSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Aza-3-oxabicyclo[3.3.0]octan-4-one, 2-t-butyl-5-methyl-
CID 574448
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 102339696
(3R,7aR)-3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028029
(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028166
3-tert-Butyl-7a-(1-hydroxy-1-methylethyl)-1-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl 3-hydroxy-3-methylbutanoate
CID 548165
Pyrrolo[1,2-c]oxazol-1(3H)-one, tetrahydro 7a-acetyl-3-(1,1-dimethylethyl)-
CID 579924
3-(3-tert.-Butyl-1(3H)-oxo-dihydropyrrolo[1,2-c]oxazol-7a-yl)-3-hydroxy-butyric acid, methyl ester
CID 597850
methyl (3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 125508107
1H,3H-Pyrrolo[1,2-c]oxazol-1-one, 3-(1,1-dimethylethyl)tetrahydro-7a-methyl-, (3R,7aS)-
CID 146159981
(3R,7AS)-3-(tert-butyl)-7a-methyltetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 57181206
(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 58405638

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 597694) is 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)C1OC(=O)C2(C(C)(C)O)CCCN12.
What is the InChIKey of 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is XVZDPEYHLFPZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(2,3)9-14-8-6-7-13(14,10(15)17-9)12(4,5)16/h9,16H,6-8H2,1-5H3.
What are the key properties of 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 597694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).