tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H29FN2O5 — CID 176893798

IUPACtert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C(C)c1cc(OC2C3CN(C(=O)OC(C)(C)C)CC32)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN2O5/c1-14(23(29)31-5)16-10-20(15-6-8-17(26)9-7-15)27-21(11-16)32-22-18-12-28(13-19(18)22)24(30)33-25(2,3)4/h6-11,14,18-19,22H,12-13H2,1-5H3
InChIKeyLWHXDQIQZMEPID-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 176893798) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID176893798
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Nametert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C(C)c1cc(OC2C3CN(C(=O)OC(C)(C)C)CC32)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN2O5/c1-14(23(29)31-5)16-10-20(15-6-8-17(26)9-7-15)27-21(11-16)32-22-18-12-28(13-19(18)22)24(30)33-25(2,3)4/h6-11,14,18-19,22H,12-13H2,1-5H3
InChIKeyLWHXDQIQZMEPID-UHFFFAOYSA-N
XLogP4.41
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893796
N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
CID 170337375
(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 175957885
2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337379
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-fluoro-1-methyl-3-(1,3-thiazol-4-yl)pyrazol-5-yl]methanone
CID 170323231
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 154734196
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170337382
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170521396
2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337483
tert-butyl 6-[[4-(2-aminopropan-2-yl)-6-(1-bicyclo[1.1.1]pentanylmethoxy)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 176893798) is tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)C(C)c1cc(OC2C3CN(C(=O)OC(C)(C)C)CC32)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LWHXDQIQZMEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-14(23(29)31-5)16-10-20(15-6-8-17(26)9-7-15)27-21(11-16)32-22-18-12-28(13-19(18)22)24(30)33-25(2,3)4/h6-11,14,18-19,22H,12-13H2,1-5H3.
What are the key properties of tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 456.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 176893798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).