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

C10H17NO3 — CID 118414311

IUPAC(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]1C(O)C(=O)N2[C@@H]1COC2(C)C
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-KJFJCRTCSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds1

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

(7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414311) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (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(7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414311
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(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]1C(O)C(=O)N2[C@@H]1COC2(C)C
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-KJFJCRTCSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414311) is (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 (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 (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]1C(O)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (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-KJFJCRTCSA-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 (7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(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 (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 118414311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).