tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H29FN2O4 — CID 170388572

IUPACtert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(-c4ccc(F)cc4)nc(C(C)(C)O)c3)[C@@H]2C1
InChIInChI=1S/C24H29FN2O4/c1-23(2,3)31-22(28)27-12-17-18(13-27)21(17)30-16-10-19(14-6-8-15(25)9-7-14)26-20(11-16)24(4,5)29/h6-11,17-18,21,29H,12-13H2,1-5H3/t17-,18+,21?
InChIKeyNVZQUILPRHZMDX-HTZLVSCSSA-N
MW428.50 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 170388572) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID170388572
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(-c4ccc(F)cc4)nc(C(C)(C)O)c3)[C@@H]2C1
InChIInChI=1S/C24H29FN2O4/c1-23(2,3)31-22(28)27-12-17-18(13-27)21(17)30-16-10-19(14-6-8-15(25)9-7-14)26-20(11-16)24(4,5)29/h6-11,17-18,21,29H,12-13H2,1-5H3/t17-,18+,21?
InChIKeyNVZQUILPRHZMDX-HTZLVSCSSA-N
XLogP4.36
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 170388572) is tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(-c4ccc(F)cc4)nc(C(C)(C)O)c3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NVZQUILPRHZMDX-HTZLVSCSSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-23(2,3)31-22(28)27-12-17-18(13-27)21(17)30-16-10-19(14-6-8-15(25)9-7-14)26-20(11-16)24(4,5)29/h6-11,17-18,21,29H,12-13H2,1-5H3/t17-,18+,21?.
What are the key properties of tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 170388572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).