(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine

C15H23NO4 — CID 15114850

IUPAC(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
SMILESCOCO[C@H]1CN(Cc2ccccc2)C[C@@H]1OCOC
InChIInChI=1S/C15H23NO4/c1-17-11-19-14-9-16(10-15(14)20-12-18-2)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyAWRKWEOPBRJVQG-GJZGRUSLSA-N
MW281.35 g/mol
LogP1.48
Rot. Bonds8

About (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine

(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine (PubChem CID 15114850) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
PubChem CID15114850
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
SMILESCOCO[C@H]1CN(Cc2ccccc2)C[C@@H]1OCOC
InChIInChI=1S/C15H23NO4/c1-17-11-19-14-9-16(10-15(14)20-12-18-2)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyAWRKWEOPBRJVQG-GJZGRUSLSA-N
XLogP1.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine 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 (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine?
The IUPAC name of (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine (CID 15114850) is (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine.
What is the SMILES notation for (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine?
The canonical SMILES for (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine is COCO[C@H]1CN(Cc2ccccc2)C[C@@H]1OCOC.
What is the InChIKey of (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine?
The InChIKey is AWRKWEOPBRJVQG-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H23NO4/c1-17-11-19-14-9-16(10-15(14)20-12-18-2)8-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine?
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine has a molecular weight of 281.35 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine is sourced from PubChem (CID 15114850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).