benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate

C22H25NO3 — CID 46884561

IUPACbenzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-18(24)23-16-8-14-22(23,15-13-19-9-4-2-5-10-19)21(25)26-17-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyGMCIEQJAXHIEFJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.74
Rot. Bonds6

About benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate (PubChem CID 46884561) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate
PubChem CID46884561
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namebenzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-18(24)23-16-8-14-22(23,15-13-19-9-4-2-5-10-19)21(25)26-17-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyGMCIEQJAXHIEFJ-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 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate (CID 46884561) is benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate?
The InChIKey is GMCIEQJAXHIEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-18(24)23-16-8-14-22(23,15-13-19-9-4-2-5-10-19)21(25)26-17-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3.
What are the key properties of benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-(2-phenylethyl)pyrrolidine-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 1-acetyl-2-(2-phenylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).