(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

C7H11NO3 — CID 130763802

IUPAC(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESO=C1OC[C@@H](O)[C@@H]2CCCN12
InChIInChI=1S/C7H11NO3/c9-6-4-11-7(10)8-3-1-2-5(6)8/h5-6,9H,1-4H2/t5-,6+/m0/s1
InChIKeyDLBGZXIYGSIUIE-NTSWFWBYSA-N
MW157.17 g/mol
LogP-0.04
Rot. Bonds

About (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 130763802) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID130763802
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESO=C1OC[C@@H](O)[C@@H]2CCCN12
InChIInChI=1S/C7H11NO3/c9-6-4-11-7(10)8-3-1-2-5(6)8/h5-6,9H,1-4H2/t5-,6+/m0/s1
InChIKeyDLBGZXIYGSIUIE-NTSWFWBYSA-N
XLogP-0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one with MolForge

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Related Compounds

(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
(5R,6S,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172445668
(5R,6R,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446513
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
Gaemvfbcszkqaj-qzabapfnsa-
CID 11264187
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-1-yl]methanol
CID 67315688
7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 67342467
(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 72712091
1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 87363491
(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 89082580
7,8-Dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 91429539
7-Hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 130142844

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (CID 130763802) is (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is O=C1OC[C@@H](O)[C@@H]2CCCN12.
What is the InChIKey of (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is DLBGZXIYGSIUIE-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11NO3/c9-6-4-11-7(10)8-3-1-2-5(6)8/h5-6,9H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
(4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 157.17 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-hydroxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 130763802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).