1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol

C17H23FN2O4 — CID 77161954

IUPAC1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C17H23FN2O4/c1-17(2,21)10-19-11-3-4-12(19)8-14(7-11)24-16-6-5-13(20(22)23)9-15(16)18/h5-6,9,11-12,14,21H,3-4,7-8,10H2,1-2H3
InChIKeyNVDPEUAJUMEWAW-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.88
Rot. Bonds5

About 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol

1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol (PubChem CID 77161954) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
PubChem CID77161954
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C17H23FN2O4/c1-17(2,21)10-19-11-3-4-12(19)8-14(7-11)24-16-6-5-13(20(22)23)9-15(16)18/h5-6,9,11-12,14,21H,3-4,7-8,10H2,1-2H3
InChIKeyNVDPEUAJUMEWAW-UHFFFAOYSA-N
XLogP2.88
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 141181782
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652
1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
CID 66336708
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946
1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79649266
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 156761766
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
cis-(1S,2R)-4,4-difluoro-2-(2-fluoro-4-nitrophenoxy)cyclopentan-1-ol
CID 139548238

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol (CID 77161954) is 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol is CC(C)(O)CN1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2.
What is the InChIKey of 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol?
The InChIKey is NVDPEUAJUMEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,21)10-19-11-3-4-12(19)8-14(7-11)24-16-6-5-13(20(22)23)9-15(16)18/h5-6,9,11-12,14,21H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol?
1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol has a molecular weight of 338.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 77161954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).