[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate

C10H13NO6 — CID 102422831

IUPAC[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1CN2C(=O)OCC2[C@@H]1OC(C)=O
InChIInChI=1S/C10H13NO6/c1-5(12)16-8-3-11-7(4-15-10(11)14)9(8)17-6(2)13/h7-9H,3-4H2,1-2H3/t7?,8-,9+/m1/s1
InChIKeyZLRUCQGYXNRNCU-ASODMVGOSA-N
MW243.21 g/mol
LogP-0.32
Rot. Bonds2

About [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate

[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate (PubChem CID 102422831) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate
PubChem CID102422831
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate
SMILESCC(=O)O[C@@H]1CN2C(=O)OCC2[C@@H]1OC(C)=O
InChIInChI=1S/C10H13NO6/c1-5(12)16-8-3-11-7(4-15-10(11)14)9(8)17-6(2)13/h7-9H,3-4H2,1-2H3/t7?,8-,9+/m1/s1
InChIKeyZLRUCQGYXNRNCU-ASODMVGOSA-N
XLogP-0.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate with MolForge

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Related Compounds

tert-butyl (3R,3aR,6S,6aS)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807328
tert-butyl (3R,3aR,6S)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345089
(1R,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 11557477
(1R,2S,6R,11R)-4,4,11-trimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 177698843
Tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 72567282
7-methoxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 57941252
tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256818
tert-butyl (3R,3aR,6R)-3-acetyloxy-6-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345102
tert-butyl (3R,3aS,6S,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 70318782
(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 70833310
tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 118696007
ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 174234421

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate?
The IUPAC name of [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate (CID 102422831) is [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate.
What is the SMILES notation for [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate?
The canonical SMILES for [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate is CC(=O)O[C@@H]1CN2C(=O)OCC2[C@@H]1OC(C)=O.
What is the InChIKey of [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate?
The InChIKey is ZLRUCQGYXNRNCU-ASODMVGOSA-N. The full InChI is InChI=1S/C10H13NO6/c1-5(12)16-8-3-11-7(4-15-10(11)14)9(8)17-6(2)13/h7-9H,3-4H2,1-2H3/t7?,8-,9+/m1/s1.
What are the key properties of [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate?
[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate has a molecular weight of 243.21 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate is sourced from PubChem (CID 102422831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).