1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol

C15H20N2O5 — CID 5019427

IUPAC1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol
SMILESCC(C)(C)N1OCC2COC(O)(c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C15H20N2O5/c1-14(2,3)16-13-10(9-22-16)8-21-15(13,18)11-4-6-12(7-5-11)17(19)20/h4-7,10,13,18H,8-9H2,1-3H3
InChIKeySMEISUOGAMZPQO-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.80
Rot. Bonds2

About 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol

1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol (PubChem CID 5019427) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol.

Molecular Properties

Compound Name1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol
PubChem CID5019427
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol
SMILESCC(C)(C)N1OCC2COC(O)(c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C15H20N2O5/c1-14(2,3)16-13-10(9-22-16)8-21-15(13,18)11-4-6-12(7-5-11)17(19)20/h4-7,10,13,18H,8-9H2,1-3H3
InChIKeySMEISUOGAMZPQO-UHFFFAOYSA-N
XLogP1.80
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol with MolForge

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Related Compounds

(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol
CID 125180638
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
CID 141203968
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
4-nitrophenol;propan-2-one
CID 18924338
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
CID 12982692
[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol
CID 67560752
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 5185606

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol?
The IUPAC name of 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol (CID 5019427) is 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol.
What is the SMILES notation for 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol?
The canonical SMILES for 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol is CC(C)(C)N1OCC2COC(O)(c3ccc([N+](=O)[O-])cc3)C21.
What is the InChIKey of 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol?
The InChIKey is SMEISUOGAMZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-14(2,3)16-13-10(9-22-16)8-21-15(13,18)11-4-6-12(7-5-11)17(19)20/h4-7,10,13,18H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol?
1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol has a molecular weight of 308.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(4-nitrophenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-ol is sourced from PubChem (CID 5019427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).