tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C28H36F3N5O8 — CID 163238374

IUPACtert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C28H36F3N5O8/c1-27(2,3)43-25(39)34-7-5-28(6-8-34)14-35(26(40)44-28)12-19-24(41-4)22(23(38)20(13-37)42-19)36-11-18(32-33-36)15-9-16(29)21(31)17(30)10-15/h9-11,19-20,22-24,37-38H,5-8,12-14H2,1-4H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyQZTAFIPUYVKKJH-QISNUPPCSA-N
MW627.62 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 163238374) has the molecular formula C28H36F3N5O8 and a molecular weight of 627.62 g/mol. Its IUPAC name is tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID163238374
Molecular FormulaC28H36F3N5O8
Molecular Weight627.62 g/mol
Exact Mass627.25
IUPAC Nametert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C28H36F3N5O8/c1-27(2,3)43-25(39)34-7-5-28(6-8-34)14-35(26(40)44-28)12-19-24(41-4)22(23(38)20(13-37)42-19)36-11-18(32-33-36)15-9-16(29)21(31)17(30)10-15/h9-11,19-20,22-24,37-38H,5-8,12-14H2,1-4H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyQZTAFIPUYVKKJH-QISNUPPCSA-N
XLogP2.26
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797744
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797760
US10730902, Example 4
CID 140942873
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
US11267811, Example 3
CID 138516470
US11267811, Example 17
CID 138516937
US10730902, Example 5
CID 140942869
US11267811, Example 10
CID 156376700
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 1.73
CID 163238367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 163238374) is tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O.
What is the InChIKey of tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QZTAFIPUYVKKJH-QISNUPPCSA-N. The full InChI is InChI=1S/C28H36F3N5O8/c1-27(2,3)43-25(39)34-7-5-28(6-8-34)14-35(26(40)44-28)12-19-24(41-4)22(23(38)20(13-37)42-19)36-11-18(32-33-36)15-9-16(29)21(31)17(30)10-15/h9-11,19-20,22-24,37-38H,5-8,12-14H2,1-4H3/t19-,20-,22+,23+,24+/m1/s1.
What are the key properties of tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 627.62 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 163238374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).