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

C8H13NO3 — CID 11789658

IUPAC(4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCO[C@H]1CCN2C(=O)OCC[C@H]12
InChIInChI=1S/C8H13NO3/c1-11-7-2-4-9-6(7)3-5-12-8(9)10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySSZWDWKBQDTYCS-RQJHMYQMSA-N
MW171.20 g/mol
LogP0.62
Rot. Bonds1

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

(4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 11789658) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID11789658
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCO[C@H]1CCN2C(=O)OCC[C@H]12
InChIInChI=1S/C8H13NO3/c1-11-7-2-4-9-6(7)3-5-12-8(9)10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySSZWDWKBQDTYCS-RQJHMYQMSA-N
XLogP0.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (CID 11789658) is (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is CO[C@H]1CCN2C(=O)OCC[C@H]12.
What is the InChIKey of (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is SSZWDWKBQDTYCS-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-7-2-4-9-6(7)3-5-12-8(9)10/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
(4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 171.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-methoxy-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 11789658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).