tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C23H26F2N2O5S — CID 66837456

IUPACtert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(COc3c(F)cc(-c4ccc(S(C)(=O)=O)cn4)cc3F)[C@H]2C1
InChIInChI=1S/C23H26F2N2O5S/c1-23(2,3)32-22(28)27-10-15-16(11-27)17(15)12-31-21-18(24)7-13(8-19(21)25)20-6-5-14(9-26-20)33(4,29)30/h5-9,15-17H,10-12H2,1-4H3/t15-,16?,17?/m0/s1
InChIKeyFKDVXQCWHIWDRI-GTPINHCMSA-N
MW480.53 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 66837456) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID66837456
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Nametert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(COc3c(F)cc(-c4ccc(S(C)(=O)=O)cn4)cc3F)[C@H]2C1
InChIInChI=1S/C23H26F2N2O5S/c1-23(2,3)32-22(28)27-10-15-16(11-27)17(15)12-31-21-18(24)7-13(8-19(21)25)20-6-5-14(9-26-20)33(4,29)30/h5-9,15-17H,10-12H2,1-4H3/t15-,16?,17?/m0/s1
InChIKeyFKDVXQCWHIWDRI-GTPINHCMSA-N
XLogP3.92
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 66837456) is tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(COc3c(F)cc(-c4ccc(S(C)(=O)=O)cn4)cc3F)[C@H]2C1.
What is the InChIKey of tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FKDVXQCWHIWDRI-GTPINHCMSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-23(2,3)32-22(28)27-10-15-16(11-27)17(15)12-31-21-18(24)7-13(8-19(21)25)20-6-5-14(9-26-20)33(4,29)30/h5-9,15-17H,10-12H2,1-4H3/t15-,16?,17?/m0/s1.
What are the key properties of tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[[2,6-difluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 66837456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).