tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C20H29FN2O2 — CID 166080554

IUPACtert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)C(C1)N2C(C)(C)c1ccccc1
InChIInChI=1S/C20H29FN2O2/c1-19(2,3)25-18(24)22-12-15-11-16(21)17(13-22)23(15)20(4,5)14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3
InChIKeyNFFBMCNYUDQPOU-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 166080554) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID166080554
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)C(C1)N2C(C)(C)c1ccccc1
InChIInChI=1S/C20H29FN2O2/c1-19(2,3)25-18(24)22-12-15-11-16(21)17(13-22)23(15)20(4,5)14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3
InChIKeyNFFBMCNYUDQPOU-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 166080554) is tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(F)C(C1)N2C(C)(C)c1ccccc1.
What is the InChIKey of tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is NFFBMCNYUDQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-19(2,3)25-18(24)22-12-15-11-16(21)17(13-22)23(15)20(4,5)14-9-7-6-8-10-14/h6-10,15-17H,11-13H2,1-5H3.
What are the key properties of tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 348.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 166080554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).