1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine

C17H28NO3P — CID 102104311

IUPAC1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine
SMILESCC(C)OP(=O)(OC(C)C)C1CCCN1Cc1ccccc1
InChIInChI=1S/C17H28NO3P/c1-14(2)20-22(19,21-15(3)4)17-11-8-12-18(17)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3
InChIKeyCCAGPSICLUWGEV-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.65
Rot. Bonds7

About 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine

1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine (PubChem CID 102104311) has the molecular formula C17H28NO3P and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine
PubChem CID102104311
Molecular FormulaC17H28NO3P
Molecular Weight325.39 g/mol
Exact Mass325.18
IUPAC Name1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine
SMILESCC(C)OP(=O)(OC(C)C)C1CCCN1Cc1ccccc1
InChIInChI=1S/C17H28NO3P/c1-14(2)20-22(19,21-15(3)4)17-11-8-12-18(17)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3
InChIKeyCCAGPSICLUWGEV-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine?
The IUPAC name of 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine (CID 102104311) is 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine.
What is the SMILES notation for 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine?
The canonical SMILES for 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine is CC(C)OP(=O)(OC(C)C)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine?
The InChIKey is CCAGPSICLUWGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO3P/c1-14(2)20-22(19,21-15(3)4)17-11-8-12-18(17)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3.
What are the key properties of 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine?
1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine has a molecular weight of 325.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-di(propan-2-yloxy)phosphorylpyrrolidine is sourced from PubChem (CID 102104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).