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

C11H19NO3 — CID 163846030

IUPAC(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)[C@]2(CO)CCCN12
InChIInChI=1S/C11H19NO3/c1-10(2,3)8-12-6-4-5-11(12,7-13)9(14)15-8/h8,13H,4-7H2,1-3H3/t8?,11-/m1/s1
InChIKeyOQFZOAAHFTUWCY-QHDYGNBISA-N
MW213.28 g/mol
LogP0.74
Rot. Bonds1

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

(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 163846030) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID163846030
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)[C@]2(CO)CCCN12
InChIInChI=1S/C11H19NO3/c1-10(2,3)8-12-6-4-5-11(12,7-13)9(14)15-8/h8,13H,4-7H2,1-3H3/t8?,11-/m1/s1
InChIKeyOQFZOAAHFTUWCY-QHDYGNBISA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
3-(tert-Butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 12860590
(3S,7aR)-3-(tert-butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 10866985
(3R,7AS)-3-(Tert-butyl)tetrahydropyrrolo[1,2-C]oxazol-1(3H)-one
CID 11052295
1-Aza-3-oxabicyclo[3.3.0]octan-4-one, 2-t-butyl-5-methyl-
CID 574448
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-t-Butyl-7a-(1-hydroxy-1-methyl-ethyl)-tetrahydropyrrolo[1,2-c]oxazol-1(3H)-one
CID 597694
methyl (3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 125508107

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 163846030) is (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)C1OC(=O)[C@]2(CO)CCCN12.
What is the InChIKey of (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is OQFZOAAHFTUWCY-QHDYGNBISA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)8-12-6-4-5-11(12,7-13)9(14)15-8/h8,13H,4-7H2,1-3H3/t8?,11-/m1/s1.
What are the key properties of (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 213.28 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 163846030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).