4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde

C18H24FNO2 — CID 162350164

IUPAC4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(Oc3ccc(C=O)c(F)c3)C1)N2
InChIInChI=1S/C18H24FNO2/c1-17(2,3)18-7-6-13(20-18)8-15(10-18)22-14-5-4-12(11-21)16(19)9-14/h4-5,9,11,13,15,20H,6-8,10H2,1-3H3/t13-,15?,18+/m0/s1
InChIKeyPDOQISHAZPDRPC-PLXAZLAVSA-N
MW305.39 g/mol
LogP3.72
Rot. Bonds3

About 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde

4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde (PubChem CID 162350164) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
PubChem CID162350164
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(Oc3ccc(C=O)c(F)c3)C1)N2
InChIInChI=1S/C18H24FNO2/c1-17(2,3)18-7-6-13(20-18)8-15(10-18)22-14-5-4-12(11-21)16(19)9-14/h4-5,9,11,13,15,20H,6-8,10H2,1-3H3/t13-,15?,18+/m0/s1
InChIKeyPDOQISHAZPDRPC-PLXAZLAVSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The IUPAC name of 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde (CID 162350164) is 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde is CC(C)(C)[C@@]12CC[C@@H](CC(Oc3ccc(C=O)c(F)c3)C1)N2.
What is the InChIKey of 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
The InChIKey is PDOQISHAZPDRPC-PLXAZLAVSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-17(2,3)18-7-6-13(20-18)8-15(10-18)22-14-5-4-12(11-21)16(19)9-14/h4-5,9,11,13,15,20H,6-8,10H2,1-3H3/t13-,15?,18+/m0/s1.
What are the key properties of 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde?
4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde has a molecular weight of 305.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-1-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorobenzaldehyde is sourced from PubChem (CID 162350164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).