benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate

C22H25NO3 — CID 46884615

IUPACbenzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-17-9-11-19(12-10-17)15-22(13-6-14-23(22)18(2)24)21(25)26-16-20-7-4-3-5-8-20/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyOAWCHBXEFXVIEN-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.66
Rot. Bonds5

About benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46884615) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46884615
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namebenzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-17-9-11-19(12-10-17)15-22(13-6-14-23(22)18(2)24)21(25)26-16-20-7-4-3-5-8-20/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyOAWCHBXEFXVIEN-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.66
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-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate (CID 46884615) is benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is OAWCHBXEFXVIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-17-9-11-19(12-10-17)15-22(13-6-14-23(22)18(2)24)21(25)26-16-20-7-4-3-5-8-20/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).