prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

C30H32BrN2O3P — CID 15839926

IUPACprop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](N2CCC(P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
InChIInChI=1S/C30H32BrN2O3P/c1-2-22-36-30(35)32-20-18-24(23-32)33-21-19-28(29(33)34)37(31,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,24,28H,1,18-23H2/t24-,28?/m1/s1
InChIKeyBOOGEZFGGINLSG-RIBGEGAISA-N
MW579.48 g/mol
LogP4.82
Rot. Bonds7

About prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 15839926) has the molecular formula C30H32BrN2O3P and a molecular weight of 579.48 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID15839926
Molecular FormulaC30H32BrN2O3P
Molecular Weight579.48 g/mol
Exact Mass578.13
IUPAC Nameprop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@@H](N2CCC(P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
InChIInChI=1S/C30H32BrN2O3P/c1-2-22-36-30(35)32-20-18-24(23-32)33-21-19-28(29(33)34)37(31,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,24,28H,1,18-23H2/t24-,28?/m1/s1
InChIKeyBOOGEZFGGINLSG-RIBGEGAISA-N
XLogP4.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 15839926) is prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC[C@@H](N2CCC(P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.
What is the InChIKey of prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is BOOGEZFGGINLSG-RIBGEGAISA-N. The full InChI is InChI=1S/C30H32BrN2O3P/c1-2-22-36-30(35)32-20-18-24(23-32)33-21-19-28(29(33)34)37(31,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,24,28H,1,18-23H2/t24-,28?/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 579.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-[3-[bromo(triphenyl)-lambda5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15839926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).