(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C6H9NO3 — CID 68627445

IUPAC(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@@H](O)CCN12
InChIInChI=1S/C6H9NO3/c8-5-1-2-7-4(5)3-10-6(7)9/h4-5,8H,1-3H2/t4-,5-/m0/s1
InChIKeyUJDASDIGQWQAMP-WHFBIAKZSA-N
MW143.14 g/mol
LogP-0.43
Rot. Bonds

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

(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 68627445) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID68627445
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@@H](O)CCN12
InChIInChI=1S/C6H9NO3/c8-5-1-2-7-4(5)3-10-6(7)9/h4-5,8H,1-3H2/t4-,5-/m0/s1
InChIKeyUJDASDIGQWQAMP-WHFBIAKZSA-N
XLogP-0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.43
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-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 68627445) is (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC[C@H]2[C@@H](O)CCN12.
What is the InChIKey of (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is UJDASDIGQWQAMP-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9NO3/c8-5-1-2-7-4(5)3-10-6(7)9/h4-5,8H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(7S,7aS)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 143.14 g/mol, XLogP of -0.43, 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-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 68627445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).