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

C29H36F3N5O8 — CID 156643737

IUPACtert-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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)on1
InChIInChI=1S/C29H36F3N5O8/c1-28(2,3)44-27(40)36-7-5-29(41,6-8-36)22-12-16(34-45-22)11-20-26(42-4)24(25(39)21(14-38)43-20)37-13-19(33-35-37)15-9-17(30)23(32)18(31)10-15/h9-10,12-13,20-21,24-26,38-39,41H,5-8,11,14H2,1-4H3/t20-,21-,24+,25+,26+/m1/s1
InChIKeyGVSZBTBZVLSLDF-IVHGNCIMSA-N
MW639.63 g/mol
LogP2.49
Rot. Bonds7

About 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

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 (PubChem CID 156643737) has the molecular formula C29H36F3N5O8 and a molecular weight of 639.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156643737
Molecular FormulaC29H36F3N5O8
Molecular Weight639.63 g/mol
Exact Mass639.25
IUPAC Nametert-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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)on1
InChIInChI=1S/C29H36F3N5O8/c1-28(2,3)44-27(40)36-7-5-29(41,6-8-36)22-12-16(34-45-22)11-20-26(42-4)24(25(39)21(14-38)43-20)37-13-19(33-35-37)15-9-17(30)23(32)18(31)10-15/h9-10,12-13,20-21,24-26,38-39,41H,5-8,11,14H2,1-4H3/t20-,21-,24+,25+,26+/m1/s1
InChIKeyGVSZBTBZVLSLDF-IVHGNCIMSA-N
XLogP2.49
TPSA165.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 156643636
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
(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)-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
[(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
4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 164519011
tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 158180731
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 170692025
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)on1.
What is the InChIKey of 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?
The InChIKey is GVSZBTBZVLSLDF-IVHGNCIMSA-N. The full InChI is InChI=1S/C29H36F3N5O8/c1-28(2,3)44-27(40)36-7-5-29(41,6-8-36)22-12-16(34-45-22)11-20-26(42-4)24(25(39)21(14-38)43-20)37-13-19(33-35-37)15-9-17(30)23(32)18(31)10-15/h9-10,12-13,20-21,24-26,38-39,41H,5-8,11,14H2,1-4H3/t20-,21-,24+,25+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.63 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156643737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).