[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide

C28H33INO2P — CID 87654005

IUPAC[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)N1CC[C@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-]
InChIInChI=1S/C28H33NO2P.HI/c1-28(2,3)31-27(30)29-20-19-23(21-29)22-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-18,23H,19-22H2,1-3H3;1H/q+1;/p-1/t23-;/m0./s1
InChIKeyUSDLRBMFLRLPMS-BQAIUKQQSA-M
MW573.46 g/mol
LogP2.24
Rot. Bonds5

About [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide

[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide (PubChem CID 87654005) has the molecular formula C28H33INO2P and a molecular weight of 573.46 g/mol. Its IUPAC name is [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide
PubChem CID87654005
Molecular FormulaC28H33INO2P
Molecular Weight573.46 g/mol
Exact Mass573.13
IUPAC Name[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)N1CC[C@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-]
InChIInChI=1S/C28H33NO2P.HI/c1-28(2,3)31-27(30)29-20-19-23(21-29)22-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-18,23H,19-22H2,1-3H3;1H/q+1;/p-1/t23-;/m0./s1
InChIKeyUSDLRBMFLRLPMS-BQAIUKQQSA-M
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.46
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide?
The IUPAC name of [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide (CID 87654005) is [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide.
What is the SMILES notation for [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide?
The canonical SMILES for [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide is CC(C)(C)OC(=O)N1CC[C@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-].
What is the InChIKey of [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide?
The InChIKey is USDLRBMFLRLPMS-BQAIUKQQSA-M. The full InChI is InChI=1S/C28H33NO2P.HI/c1-28(2,3)31-27(30)29-20-19-23(21-29)22-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-18,23H,19-22H2,1-3H3;1H/q+1;/p-1/t23-;/m0./s1.
What are the key properties of [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide?
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide has a molecular weight of 573.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide is sourced from PubChem (CID 87654005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).