benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate

C22H25NO3 — CID 46884740

IUPACbenzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-2-20(24)23-15-9-14-22(23,16-18-10-5-3-6-11-18)21(25)26-17-19-12-7-4-8-13-19/h3-8,10-13H,2,9,14-17H2,1H3
InChIKeyWKGDYILXLKDNKX-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.74
Rot. Bonds6

About benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate

benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate (PubChem CID 46884740) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate
PubChem CID46884740
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namebenzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-2-20(24)23-15-9-14-22(23,16-18-10-5-3-6-11-18)21(25)26-17-19-12-7-4-8-13-19/h3-8,10-13H,2,9,14-17H2,1H3
InChIKeyWKGDYILXLKDNKX-UHFFFAOYSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate (CID 46884740) is benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate is CCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate?
The InChIKey is WKGDYILXLKDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-20(24)23-15-9-14-22(23,16-18-10-5-3-6-11-18)21(25)26-17-19-12-7-4-8-13-19/h3-8,10-13H,2,9,14-17H2,1H3.
What are the key properties of benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate?
benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-1-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).