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

C29H38F3N5O7 — CID 163238449

IUPACtert-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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C29H38F3N5O7/c1-28(2,3)43-27(40)33-16-5-7-29(8-6-16)12-17(35-44-29)11-21-26(41-4)24(25(39)22(14-38)42-21)37-13-20(34-36-37)15-9-18(30)23(32)19(31)10-15/h9-10,13,16,21-22,24-26,38-39H,5-8,11-12,14H2,1-4H3,(H,33,40)/t16?,21-,22-,24+,25+,26+,29?/m1/s1
InChIKeyFLFDIYVEYVQXCC-YOWBRYPUSA-N
MW625.65 g/mol
LogP3.41
Rot. Bonds7

About 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

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 (PubChem CID 163238449) has the molecular formula C29H38F3N5O7 and a molecular weight of 625.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163238449
Molecular FormulaC29H38F3N5O7
Molecular Weight625.65 g/mol
Exact Mass625.27
IUPAC Nametert-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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C29H38F3N5O7/c1-28(2,3)43-27(40)33-16-5-7-29(8-6-16)12-17(35-44-29)11-21-26(41-4)24(25(39)22(14-38)42-21)37-13-20(34-36-37)15-9-18(30)23(32)19(31)10-15/h9-10,13,16,21-22,24-26,38-39H,5-8,11-12,14H2,1-4H3,(H,33,40)/t16?,21-,22-,24+,25+,26+,29?/m1/s1
InChIKeyFLFDIYVEYVQXCC-YOWBRYPUSA-N
XLogP3.41
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175750060
tert-butyl 4-hydroxy-4-[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]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 156643737
(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691975
2-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]propan-2-ylcarbamic acid
CID 174159802
(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
(2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691957
[(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 170691945
(2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 164943023
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 156636635
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[5-[(3R)-pyrrolidin-3-yl]-1,2-oxazol-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 175743319
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138544316
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide
CID 156636584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1CC1=NOC2(CCC(NC(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 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?
The InChIKey is FLFDIYVEYVQXCC-YOWBRYPUSA-N. The full InChI is InChI=1S/C29H38F3N5O7/c1-28(2,3)43-27(40)33-16-5-7-29(8-6-16)12-17(35-44-29)11-21-26(41-4)24(25(39)22(14-38)42-21)37-13-20(34-36-37)15-9-18(30)23(32)19(31)10-15/h9-10,13,16,21-22,24-26,38-39H,5-8,11-12,14H2,1-4H3,(H,33,40)/t16?,21-,22-,24+,25+,26+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.65 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163238449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).