tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate

C37H41F3N4O7 — CID 155373251

IUPACtert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(\NC(=O)C(F)(F)F)N2Cc3ccc(OC[C@@H](O)C(=O)OC(c4ccccc4)c4ccccc4)cc3C2)CC1
InChIInChI=1S/C37H41F3N4O7/c1-36(2,3)51-35(48)43-18-16-28(17-19-43)41-34(42-33(47)37(38,39)40)44-21-26-14-15-29(20-27(26)22-44)49-23-30(45)32(46)50-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,28,30-31,45H,16-19,21-23H2,1-3H3,(H,41,42,47)/t30-/m1/s1
InChIKeyXMLGKKOZHGVVFD-SSEXGKCCSA-N
MW710.75 g/mol
LogP5.51
Rot. Bonds8

About tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate (PubChem CID 155373251) has the molecular formula C37H41F3N4O7 and a molecular weight of 710.75 g/mol. Its IUPAC name is tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate
PubChem CID155373251
Molecular FormulaC37H41F3N4O7
Molecular Weight710.75 g/mol
Exact Mass710.29
IUPAC Nametert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(\NC(=O)C(F)(F)F)N2Cc3ccc(OC[C@@H](O)C(=O)OC(c4ccccc4)c4ccccc4)cc3C2)CC1
InChIInChI=1S/C37H41F3N4O7/c1-36(2,3)51-35(48)43-18-16-28(17-19-43)41-34(42-33(47)37(38,39)40)44-21-26-14-15-29(20-27(26)22-44)49-23-30(45)32(46)50-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,28,30-31,45H,16-19,21-23H2,1-3H3,(H,41,42,47)/t30-/m1/s1
InChIKeyXMLGKKOZHGVVFD-SSEXGKCCSA-N
XLogP5.51
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407162
tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
CID 175761234
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
CID 155373188
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate
CID 155373102
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate (CID 155373251) is tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C(\NC(=O)C(F)(F)F)N2Cc3ccc(OC[C@@H](O)C(=O)OC(c4ccccc4)c4ccccc4)cc3C2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate?
The InChIKey is XMLGKKOZHGVVFD-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H41F3N4O7/c1-36(2,3)51-35(48)43-18-16-28(17-19-43)41-34(42-33(47)37(38,39)40)44-21-26-14-15-29(20-27(26)22-44)49-23-30(45)32(46)50-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,28,30-31,45H,16-19,21-23H2,1-3H3,(H,41,42,47)/t30-/m1/s1.
What are the key properties of tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate has a molecular weight of 710.75 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155373251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).