tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate

C24H33NO2P2 — CID 19966509

IUPACtert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate
SMILESCP(C)CC1CC(P(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO2P2/c1-24(2,3)27-23(26)25-17-22(16-19(25)18-28(4)5)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3
InChIKeyFBEFEEIOXCVUAN-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate

tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate (PubChem CID 19966509) has the molecular formula C24H33NO2P2 and a molecular weight of 429.48 g/mol. Its IUPAC name is tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate
PubChem CID19966509
Molecular FormulaC24H33NO2P2
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Nametert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate
SMILESCP(C)CC1CC(P(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO2P2/c1-24(2,3)27-23(26)25-17-22(16-19(25)18-28(4)5)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3
InChIKeyFBEFEEIOXCVUAN-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate (CID 19966509) is tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate is CP(C)CC1CC(P(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate?
The InChIKey is FBEFEEIOXCVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2P2/c1-24(2,3)27-23(26)25-17-22(16-19(25)18-28(4)5)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3.
What are the key properties of tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate?
tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19966509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).