tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate

C34H44N2O3 — CID 69335308

IUPACtert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C(O)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CCC1(C)C
InChIInChI=1S/C34H44N2O3/c1-33(2,3)39-32(38)36-29(21-22-34(36,4)5)23-30(31(37)28-19-13-8-14-20-28)35(24-26-15-9-6-10-16-26)25-27-17-11-7-12-18-27/h6-20,29-31,37H,21-25H2,1-5H3/t29-,30?,31?/m1/s1
InChIKeyHLFSAQUCTORCDQ-QCKVGYCISA-N
MW528.74 g/mol
LogP7.36
Rot. Bonds9

About tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 69335308) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID69335308
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Nametert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C(O)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CCC1(C)C
InChIInChI=1S/C34H44N2O3/c1-33(2,3)39-32(38)36-29(21-22-34(36,4)5)23-30(31(37)28-19-13-8-14-20-28)35(24-26-15-9-6-10-16-26)25-27-17-11-7-12-18-27/h6-20,29-31,37H,21-25H2,1-5H3/t29-,30?,31?/m1/s1
InChIKeyHLFSAQUCTORCDQ-QCKVGYCISA-N
XLogP7.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
CID 69334638
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
CID 46845234
tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 10431656
tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 100920373
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 69335308) is tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC(C(O)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CCC1(C)C.
What is the InChIKey of tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is HLFSAQUCTORCDQ-QCKVGYCISA-N. The full InChI is InChI=1S/C34H44N2O3/c1-33(2,3)39-32(38)36-29(21-22-34(36,4)5)23-30(31(37)28-19-13-8-14-20-28)35(24-26-15-9-6-10-16-26)25-27-17-11-7-12-18-27/h6-20,29-31,37H,21-25H2,1-5H3/t29-,30?,31?/m1/s1.
What are the key properties of tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69335308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).