tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H25BrFNO3 — CID 68675101

IUPACtert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1c(F)cccc1Br)C2
InChIInChI=1S/C19H25BrFNO3/c1-19(2,3)25-18(23)22-12-7-8-13(22)10-14(9-12)24-11-15-16(20)5-4-6-17(15)21/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14?
InChIKeyAHDHCMVBBFQLNX-PBWFPOADSA-N
MW414.32 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68675101) has the molecular formula C19H25BrFNO3 and a molecular weight of 414.32 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID68675101
Molecular FormulaC19H25BrFNO3
Molecular Weight414.32 g/mol
Exact Mass413.10
IUPAC Nametert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1c(F)cccc1Br)C2
InChIInChI=1S/C19H25BrFNO3/c1-19(2,3)25-18(23)22-12-7-8-13(22)10-14(9-12)24-11-15-16(20)5-4-6-17(15)21/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14?
InChIKeyAHDHCMVBBFQLNX-PBWFPOADSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 68675101) is tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1c(F)cccc1Br)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AHDHCMVBBFQLNX-PBWFPOADSA-N. The full InChI is InChI=1S/C19H25BrFNO3/c1-19(2,3)25-18(23)22-12-7-8-13(22)10-14(9-12)24-11-15-16(20)5-4-6-17(15)21/h4-6,12-14H,7-11H2,1-3H3/t12-,13+,14?.
What are the key properties of tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68675101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).