(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

C14H14N2O7 — CID 25104066

IUPAC(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2[N+](=O)[O-])[C@H]2C(=O)OC[C@H]2O1
InChIInChI=1S/C14H14N2O7/c1-21-11-6-15(12-10(23-11)7-22-14(12)18)13(17)8-4-2-3-5-9(8)16(19)20/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyGXXFQTYFHYTEDS-GRYCIOLGSA-N
MW322.27 g/mol
LogP0.33
Rot. Bonds3

About (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (PubChem CID 25104066) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
PubChem CID25104066
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2[N+](=O)[O-])[C@H]2C(=O)OC[C@H]2O1
InChIInChI=1S/C14H14N2O7/c1-21-11-6-15(12-10(23-11)7-22-14(12)18)13(17)8-4-2-3-5-9(8)16(19)20/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyGXXFQTYFHYTEDS-GRYCIOLGSA-N
XLogP0.33
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one with MolForge

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 20825299
(3-oxocyclohexen-1-yl) 2-nitrobenzoate
CID 11021637

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The IUPAC name of (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (CID 25104066) is (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.
What is the SMILES notation for (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The canonical SMILES for (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is CO[C@@H]1CN(C(=O)c2ccccc2[N+](=O)[O-])[C@H]2C(=O)OC[C@H]2O1.
What is the InChIKey of (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The InChIKey is GXXFQTYFHYTEDS-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-21-11-6-15(12-10(23-11)7-22-14(12)18)13(17)8-4-2-3-5-9(8)16(19)20/h2-5,10-12H,6-7H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
(2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one has a molecular weight of 322.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7aS)-2-methoxy-4-(2-nitrobenzoyl)-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is sourced from PubChem (CID 25104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).