(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

C32H32BrN2O6P — CID 12993647

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC[C@H](P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
InChIInChI=1S/C32H32BrN2O6P/c1-23-28(41-32(38)40-23)22-39-31(37)34-19-17-24(21-34)35-20-18-29(30(35)36)42(33,25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,29H,17-22H2,1H3/t24-,29+/m1/s1
InChIKeyLEJWMDMLXVFQAG-GIGWZHCTSA-N
MW651.49 g/mol
LogP4.69
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 12993647) has the molecular formula C32H32BrN2O6P and a molecular weight of 651.49 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID12993647
Molecular FormulaC32H32BrN2O6P
Molecular Weight651.49 g/mol
Exact Mass650.12
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC[C@H](P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
InChIInChI=1S/C32H32BrN2O6P/c1-23-28(41-32(38)40-23)22-39-31(37)34-19-17-24(21-34)35-20-18-29(30(35)36)42(33,25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,29H,17-22H2,1H3/t24-,29+/m1/s1
InChIKeyLEJWMDMLXVFQAG-GIGWZHCTSA-N
XLogP4.69
TPSA93.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 12993647) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC[C@H](P(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is LEJWMDMLXVFQAG-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H32BrN2O6P/c1-23-28(41-32(38)40-23)22-39-31(37)34-19-17-24(21-34)35-20-18-29(30(35)36)42(33,25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,29H,17-22H2,1H3/t24-,29+/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 651.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[(3S)-3-[bromo(triphenyl)-λ5-phosphanyl]-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 12993647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).