tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate

C34H39N3O3 — CID 46929445

IUPACtert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C34H39N3O3/c1-33(2,3)40-32(39)36-21-19-26(20-22-36)30(24-38)31-23-37(25-35-31)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,23,25-26,30,38H,19-22,24H2,1-3H3
InChIKeySDEGANKWYATTBJ-UHFFFAOYSA-N
MW537.70 g/mol
LogP6.45
Rot. Bonds7

About tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate (PubChem CID 46929445) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
PubChem CID46929445
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Nametert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C34H39N3O3/c1-33(2,3)40-32(39)36-21-19-26(20-22-36)30(24-38)31-23-37(25-35-31)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,23,25-26,30,38H,19-22,24H2,1-3H3
InChIKeySDEGANKWYATTBJ-UHFFFAOYSA-N
XLogP6.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929863
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
tert-butyl 4-[2-hydroxy-1-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 144572742
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
CID 11453932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate (CID 46929445) is tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CO)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is SDEGANKWYATTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-33(2,3)40-32(39)36-21-19-26(20-22-36)30(24-38)31-23-37(25-35-31)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18,23,25-26,30,38H,19-22,24H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46929445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).