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

C28H33NO2P+ — CID 87709810

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)[C@]1(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1
InChIInChI=1S/C28H33NO2P/c1-27(2,3)31-26(30)28(19-20-29-21-28)22-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,29H,19-22H2,1-3H3/q+1/t28-/m1/s1
InChIKeyUSFOWJPCFOLUTN-MUUNZHRXSA-N
MW446.55 g/mol
LogP4.30
Rot. Bonds6

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

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium (PubChem CID 87709810) has the molecular formula C28H33NO2P+ and a molecular weight of 446.55 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium
PubChem CID87709810
Molecular FormulaC28H33NO2P+
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)[C@]1(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1
InChIInChI=1S/C28H33NO2P/c1-27(2,3)31-26(30)28(19-20-29-21-28)22-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,29H,19-22H2,1-3H3/q+1/t28-/m1/s1
InChIKeyUSFOWJPCFOLUTN-MUUNZHRXSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium (CID 87709810) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium is CC(C)(C)OC(=O)[C@]1(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCNC1.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium?
The InChIKey is USFOWJPCFOLUTN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33NO2P/c1-27(2,3)31-26(30)28(19-20-29-21-28)22-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,29H,19-22H2,1-3H3/q+1/t28-/m1/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium?
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium has a molecular weight of 446.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 87709810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).