1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate

C15H17Br2NO4 — CID 21125184

IUPAC1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC(Br)CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17Br2NO4/c16-9-13(17)22-14(19)12-7-4-8-18(12)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13?/m0/s1
InChIKeyCTPTZCFMSXBWEB-UEWDXFNNSA-N
MW435.11 g/mol
LogP3.45
Rot. Bonds5

About 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 21125184) has the molecular formula C15H17Br2NO4 and a molecular weight of 435.11 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID21125184
Molecular FormulaC15H17Br2NO4
Molecular Weight435.11 g/mol
Exact Mass432.95
IUPAC Name1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC(Br)CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17Br2NO4/c16-9-13(17)22-14(19)12-7-4-8-18(12)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13?/m0/s1
InChIKeyCTPTZCFMSXBWEB-UEWDXFNNSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.11
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate 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 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 21125184) is 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OC(Br)CBr)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is CTPTZCFMSXBWEB-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H17Br2NO4/c16-9-13(17)22-14(19)12-7-4-8-18(12)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 435.11 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 21125184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).