[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride

C35H34ClNP2 — CID 18607994

IUPAC[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride
SMILESCl.c1ccc(CN2C[C@@H](P(c3ccccc3)c3ccccc3)[C@H](P(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C35H33NP2.ClH/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33;/h1-25,34-35H,26-28H2;1H/t34-,35-;/m1./s1
InChIKeyUHRJMIZUJLWADV-SWIBWIMJSA-N
MW566.07 g/mol
LogP6.93
Rot. Bonds8

About [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride

[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride (PubChem CID 18607994) has the molecular formula C35H34ClNP2 and a molecular weight of 566.07 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride
PubChem CID18607994
Molecular FormulaC35H34ClNP2
Molecular Weight566.07 g/mol
Exact Mass565.19
IUPAC Name[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride
SMILESCl.c1ccc(CN2C[C@@H](P(c3ccccc3)c3ccccc3)[C@H](P(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C35H33NP2.ClH/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33;/h1-25,34-35H,26-28H2;1H/t34-,35-;/m1./s1
InChIKeyUHRJMIZUJLWADV-SWIBWIMJSA-N
XLogP6.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride?
The IUPAC name of [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride (CID 18607994) is [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride?
The canonical SMILES for [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride is Cl.c1ccc(CN2C[C@@H](P(c3ccccc3)c3ccccc3)[C@H](P(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride?
The InChIKey is UHRJMIZUJLWADV-SWIBWIMJSA-N. The full InChI is InChI=1S/C35H33NP2.ClH/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33;/h1-25,34-35H,26-28H2;1H/t34-,35-;/m1./s1.
What are the key properties of [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride?
[(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride has a molecular weight of 566.07 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane;hydrochloride is sourced from PubChem (CID 18607994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).