tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C22H30F3N3O6 — CID 171556594

IUPACtert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC21
InChIInChI=1S/C22H30F3N3O6/c1-21(2,3)34-20(31)28-8-12-7-27(9-13(12)28)10-14-18(29)19(30)15(11-32-14)33-17-6-4-5-16(26-17)22(23,24)25/h4-6,12-15,18-19,29-30H,7-11H2,1-3H3/t12?,13?,14-,15+,18+,19-/m1/s1
InChIKeyZZNOTPQLSYKNOU-NNVVWSOGSA-N
MW489.49 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 171556594) has the molecular formula C22H30F3N3O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID171556594
Molecular FormulaC22H30F3N3O6
Molecular Weight489.49 g/mol
Exact Mass489.21
IUPAC Nametert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC21
InChIInChI=1S/C22H30F3N3O6/c1-21(2,3)34-20(31)28-8-12-7-27(9-13(12)28)10-14-18(29)19(30)15(11-32-14)33-17-6-4-5-16(26-17)22(23,24)25/h4-6,12-15,18-19,29-30H,7-11H2,1-3H3/t12?,13?,14-,15+,18+,19-/m1/s1
InChIKeyZZNOTPQLSYKNOU-NNVVWSOGSA-N
XLogP1.52
TPSA104.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (7R,8aS)-7-[6-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 71547983
Tert-butyl 4-{[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)pyridin-2-yl]oxy}piperidine-1-carboxylate
CID 86706874
(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 89466030
Tert-butyl 6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876591
tert-butyl (1S,4R,6R)-6-[6-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876593
tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 135305317
tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 163208318
7-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 171556969
tert-butyl 2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 171557019
tert-butyl 2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 171557186
(2R,3R,4S,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557268
benzyl (3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 171557328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 171556594) is tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC21.
What is the InChIKey of tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is ZZNOTPQLSYKNOU-NNVVWSOGSA-N. The full InChI is InChI=1S/C22H30F3N3O6/c1-21(2,3)34-20(31)28-8-12-7-27(9-13(12)28)10-14-18(29)19(30)15(11-32-14)33-17-6-4-5-16(26-17)22(23,24)25/h4-6,12-15,18-19,29-30H,7-11H2,1-3H3/t12?,13?,14-,15+,18+,19-/m1/s1.
What are the key properties of tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 171556594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).