tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide

C28H33INO2P — CID 173128746

IUPACtert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2cccc(P(c3ccccc3)c3ccccc3)c2)C1.I
InChIInChI=1S/C28H32NO2P.HI/c1-28(2,3)31-27(30)29-18-17-23(21-29)19-22-11-10-16-26(20-22)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25;/h4-16,20,23H,17-19,21H2,1-3H3;1H/t23-;/m1./s1
InChIKeyTYFXADVFTJZARJ-GNAFDRTKSA-N
MW573.46 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide

tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide (PubChem CID 173128746) has the molecular formula C28H33INO2P and a molecular weight of 573.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
PubChem CID173128746
Molecular FormulaC28H33INO2P
Molecular Weight573.46 g/mol
Exact Mass573.13
IUPAC Nametert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2cccc(P(c3ccccc3)c3ccccc3)c2)C1.I
InChIInChI=1S/C28H32NO2P.HI/c1-28(2,3)31-27(30)29-18-17-23(21-29)19-22-11-10-16-26(20-22)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25;/h4-16,20,23H,17-19,21H2,1-3H3;1H/t23-;/m1./s1
InChIKeyTYFXADVFTJZARJ-GNAFDRTKSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide (CID 173128746) is tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CC[C@H](Cc2cccc(P(c3ccccc3)c3ccccc3)c2)C1.I.
What is the InChIKey of tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide?
The InChIKey is TYFXADVFTJZARJ-GNAFDRTKSA-N. The full InChI is InChI=1S/C28H32NO2P.HI/c1-28(2,3)31-27(30)29-18-17-23(21-29)19-22-11-10-16-26(20-22)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25;/h4-16,20,23H,17-19,21H2,1-3H3;1H/t23-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide?
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide has a molecular weight of 573.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 173128746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).