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

C10H17NO3 — CID 118414302

IUPAC(6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCO[C@H]1C(=O)N2[C@H](COC2(C)C)[C@@H]1C
InChIInChI=1S/C10H17NO3/c1-6-7-5-14-10(2,3)11(7)9(12)8(6)13-4/h6-8H,5H2,1-4H3/t6-,7+,8+/m0/s1
InChIKeyFXAZQRDKLUUIJF-XLPZGREQSA-N
MW199.25 g/mol
LogP0.61
Rot. Bonds1

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

(6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414302) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414302
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCO[C@H]1C(=O)N2[C@H](COC2(C)C)[C@@H]1C
InChIInChI=1S/C10H17NO3/c1-6-7-5-14-10(2,3)11(7)9(12)8(6)13-4/h6-8H,5H2,1-4H3/t6-,7+,8+/m0/s1
InChIKeyFXAZQRDKLUUIJF-XLPZGREQSA-N
XLogP0.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414302) is (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CO[C@H]1C(=O)N2[C@H](COC2(C)C)[C@@H]1C.
What is the InChIKey of (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is FXAZQRDKLUUIJF-XLPZGREQSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-7-5-14-10(2,3)11(7)9(12)8(6)13-4/h6-8H,5H2,1-4H3/t6-,7+,8+/m0/s1.
What are the key properties of (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-6-methoxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).