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

C11H19NO4 — CID 11085571

IUPAC(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC[C@]2(CO)[C@H](O)CC(=O)N12
InChIInChI=1S/C11H19NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h7,9,13-14H,4-6H2,1-3H3/t7-,9-,11-/m1/s1
InChIKeyANPLMCRGTYLSRY-BCMRRPTOSA-N
MW229.28 g/mol
LogP-0.29
Rot. Bonds1

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

(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11085571) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11085571
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC[C@]2(CO)[C@H](O)CC(=O)N12
InChIInChI=1S/C11H19NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h7,9,13-14H,4-6H2,1-3H3/t7-,9-,11-/m1/s1
InChIKeyANPLMCRGTYLSRY-BCMRRPTOSA-N
XLogP-0.29
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414073
(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414133
6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734619
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029506
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029736
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029737
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
CID 59097310
CID 59097310
methyl (3S,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-iodo-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 89773419
(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 121419683
(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146797170

Frequently Asked Questions

What is the IUPAC name of (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 11085571) is (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)(C)[C@H]1OC[C@]2(CO)[C@H](O)CC(=O)N12.
What is the InChIKey of (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is ANPLMCRGTYLSRY-BCMRRPTOSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h7,9,13-14H,4-6H2,1-3H3/t7-,9-,11-/m1/s1.
What are the key properties of (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 229.28 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).