benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate

C17H24N2O5 — CID 5122552

IUPACbenzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H24N2O5/c1-22-15(23-2)11-18-16(20)14-9-6-10-19(14)17(21)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,18,20)
InChIKeyUMVBAKPOYZHSSK-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.52
Rot. Bonds7

About benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 5122552) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID5122552
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebenzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H24N2O5/c1-22-15(23-2)11-18-16(20)14-9-6-10-19(14)17(21)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,18,20)
InChIKeyUMVBAKPOYZHSSK-UHFFFAOYSA-N
XLogP1.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate (CID 5122552) is benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate is COC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is UMVBAKPOYZHSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-22-15(23-2)11-18-16(20)14-9-6-10-19(14)17(21)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,18,20).
What are the key properties of benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,2-dimethoxyethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 5122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).