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

C8H13NO3 — CID 130857708

IUPAC(7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)CN2C(=O)OC[C@H]2[C@H]1O
InChIInChI=1S/C8H13NO3/c1-8(2)4-9-5(6(8)10)3-12-7(9)11/h5-6,10H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyICCZYXLVUUHHBF-NTSWFWBYSA-N
MW171.20 g/mol
LogP0.21
Rot. Bonds

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

(7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 130857708) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID130857708
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)CN2C(=O)OC[C@H]2[C@H]1O
InChIInChI=1S/C8H13NO3/c1-8(2)4-9-5(6(8)10)3-12-7(9)11/h5-6,10H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyICCZYXLVUUHHBF-NTSWFWBYSA-N
XLogP0.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (CID 130857708) is (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is CC1(C)CN2C(=O)OC[C@H]2[C@H]1O.
What is the InChIKey of (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is ICCZYXLVUUHHBF-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)4-9-5(6(8)10)3-12-7(9)11/h5-6,10H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
(7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 171.20 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-hydroxy-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 130857708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).