tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate

C32H35N3O6 — CID 130407162

IUPACtert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC(O)C(=O)OC(c4ccccc4)c4ccccc4)ccc3n2)C1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)34-17-22(18-34)19-35-20-25-16-26(14-15-27(25)33-35)39-21-28(36)30(37)40-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,22,28-29,36H,17-19,21H2,1-3H3
InChIKeyPSRUTPSLWXDVGC-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 130407162) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
PubChem CID130407162
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Nametert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC(O)C(=O)OC(c4ccccc4)c4ccccc4)ccc3n2)C1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)34-17-22(18-34)19-35-20-25-16-26(14-15-27(25)33-35)39-21-28(36)30(37)40-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,22,28-29,36H,17-19,21H2,1-3H3
InChIKeyPSRUTPSLWXDVGC-UHFFFAOYSA-N
XLogP4.98
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407639
tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
CID 130407304
tert-butyl 3-carbamoyl-3-[[5-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130406958
tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
CID 130407189
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
tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
CID 177223171
3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
CID 139454220
tert-butyl 3-[(2R)-2-phenyl-2-trimethylsilyloxyethyl]azetidine-1-carboxylate
CID 162402021
tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
CID 175761234
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
CID 147779767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate (CID 130407162) is tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC(O)C(=O)OC(c4ccccc4)c4ccccc4)ccc3n2)C1.
What is the InChIKey of tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is PSRUTPSLWXDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)34-17-22(18-34)19-35-20-25-16-26(14-15-27(25)33-35)39-21-28(36)30(37)40-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,22,28-29,36H,17-19,21H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 130407162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).