tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C31H40ClF2N7O6 — CID 164913852

IUPACtert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cn1cc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nn1
InChIInChI=1S/C31H40ClF2N7O6/c1-29(2,3)47-28(44)35-31-10-7-30(8-11-31,9-12-31)22-15-40(38-37-22)14-20-27(45-4)25(26(43)21(16-42)46-20)41-13-19(36-39-41)17-5-6-18(32)24(34)23(17)33/h5-6,13,15,20-21,25-27,42-43H,7-12,14,16H2,1-4H3,(H,35,44)/t20-,21-,25+,26+,27+,30?,31?/m1/s1
InChIKeyYYDCMGDKMTVETN-SPMPTYDFSA-N
MW680.15 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 164913852) has the molecular formula C31H40ClF2N7O6 and a molecular weight of 680.15 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID164913852
Molecular FormulaC31H40ClF2N7O6
Molecular Weight680.15 g/mol
Exact Mass679.27
IUPAC Nametert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cn1cc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nn1
InChIInChI=1S/C31H40ClF2N7O6/c1-29(2,3)47-28(44)35-31-10-7-30(8-11-31,9-12-31)22-15-40(38-37-22)14-20-27(45-4)25(26(43)21(16-42)46-20)41-13-19(36-39-41)17-5-6-18(32)24(34)23(17)33/h5-6,13,15,20-21,25-27,42-43H,7-12,14,16H2,1-4H3,(H,35,44)/t20-,21-,25+,26+,27+,30?,31?/m1/s1
InChIKeyYYDCMGDKMTVETN-SPMPTYDFSA-N
XLogP3.71
TPSA158.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.15
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyl-1-bicyclo[1.1.1]pentanyl)triazol-4-yl]methyl]oxan-3-ol
CID 164913947
(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 163238416
4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
CID 175787483
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol
CID 164913756
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 164914044
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[5-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-3-yl]methyl]-5-methoxyoxan-3-ol
CID 163296897
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637344
(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 169227613
(2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 164914067
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-[(1R,2S)-2-propan-2-ylcyclopropyl]triazol-4-yl]methyl]oxan-3-ol
CID 175787491
(2R,3R,4S,5R,6R)-6-[(5-cyclobutyl-1,2-oxazol-3-yl)methyl]-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 156643716
tert-butyl N-[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]-1-oxa-2-azaspiro[4.5]dec-2-en-8-yl]carbamate
CID 163238449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 164913852) is tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cn1cc(C23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)nn1.
What is the InChIKey of tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is YYDCMGDKMTVETN-SPMPTYDFSA-N. The full InChI is InChI=1S/C31H40ClF2N7O6/c1-29(2,3)47-28(44)35-31-10-7-30(8-11-31,9-12-31)22-15-40(38-37-22)14-20-27(45-4)25(26(43)21(16-42)46-20)41-13-19(36-39-41)17-5-6-18(32)24(34)23(17)33/h5-6,13,15,20-21,25-27,42-43H,7-12,14,16H2,1-4H3,(H,35,44)/t20-,21-,25+,26+,27+,30?,31?/m1/s1.
What are the key properties of tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 680.15 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 164913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).