(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C8H13NO3 — CID 146797170

IUPAC(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1OCC2CC(CO)C(=O)N21
InChIInChI=1S/C8H13NO3/c1-5-9-7(4-12-5)2-6(3-10)8(9)11/h5-7,10H,2-4H2,1H3/t5-,6?,7?/m1/s1
InChIKeyRXBZVPQAYGSYNK-GRQBKTHUSA-N
MW171.20 g/mol
LogP-0.43
Rot. Bonds1

About (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 146797170) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID146797170
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1OCC2CC(CO)C(=O)N21
InChIInChI=1S/C8H13NO3/c1-5-9-7(4-12-5)2-6(3-10)8(9)11/h5-7,10H,2-4H2,1H3/t5-,6?,7?/m1/s1
InChIKeyRXBZVPQAYGSYNK-GRQBKTHUSA-N
XLogP-0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414610
(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 141470040
6-fluoro-6-(methoxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734601
6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734619
1-Fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 161460548
(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
3,3,6-Trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20621390
methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 54762866
(7aS)-3,3,6-trimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 60068589

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 146797170) is (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1OCC2CC(CO)C(=O)N21.
What is the InChIKey of (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is RXBZVPQAYGSYNK-GRQBKTHUSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-9-7(4-12-5)2-6(3-10)8(9)11/h5-7,10H,2-4H2,1H3/t5-,6?,7?/m1/s1.
What are the key properties of (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(hydroxymethyl)-3-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 146797170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).