(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C10H17NO3 — CID 125496273

IUPAC(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1O
InChIInChI=1S/C10H17NO3/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12/h6-8,12H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyFGNYXHWHBRGATD-XLPZGREQSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds1

About (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 125496273) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID125496273
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1O
InChIInChI=1S/C10H17NO3/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12/h6-8,12H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyFGNYXHWHBRGATD-XLPZGREQSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414013
(7R,7aS)-7-Ethyl-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(7R,7AS)-3,3,7-Trimethyltetrahydro-3H,5H-pyrrolo[1,2-C]oxazol-5-one
CID 118414533
(6R,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414010
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414140
(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414672
7-Ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 123535522
(6S,7S)-7-ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 139386399
7-(2-Fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734589
6-Fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734621
(6S)-7-ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 175447937
(6S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 175935337

Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 125496273) is (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1O.
What is the InChIKey of (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is FGNYXHWHBRGATD-XLPZGREQSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12/h6-8,12H,4-5H2,1-3H3/t6-,7+,8+/m0/s1.
What are the key properties of (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 125496273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).