tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate

C26H35NO3 — CID 10431656

IUPACtert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(c2ccccc2)c2ccccc2)C(CO)CC1(C)C
InChIInChI=1S/C26H35NO3/c1-25(2,3)30-24(29)27-23(21(18-28)17-26(27,4)5)16-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23,28H,16-18H2,1-5H3
InChIKeyJIQVJEQLQRLDOE-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 10431656) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID10431656
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nametert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(c2ccccc2)c2ccccc2)C(CO)CC1(C)C
InChIInChI=1S/C26H35NO3/c1-25(2,3)30-24(29)27-23(21(18-28)17-26(27,4)5)16-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23,28H,16-18H2,1-5H3
InChIKeyJIQVJEQLQRLDOE-UHFFFAOYSA-N
XLogP5.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
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CID 169442028
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 100920373
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
tert-butyl (2R)-2-benzoyl-4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124705218
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 10431656) is tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CC(c2ccccc2)c2ccccc2)C(CO)CC1(C)C.
What is the InChIKey of tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is JIQVJEQLQRLDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25(2,3)30-24(29)27-23(21(18-28)17-26(27,4)5)16-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23,28H,16-18H2,1-5H3.
What are the key properties of tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10431656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).