1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C22H25NO3 — CID 46884791

IUPAC1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-17(20-12-7-4-8-13-20)26-21(25)22(14-9-15-23(22)18(2)24)16-19-10-5-3-6-11-19/h3-8,10-13,17H,9,14-16H2,1-2H3
InChIKeyLGSWSRRTZWCPOD-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.91
Rot. Bonds5

About 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884791) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884791
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-17(20-12-7-4-8-13-20)26-21(25)22(14-9-15-23(22)18(2)24)16-19-10-5-3-6-11-19/h3-8,10-13,17H,9,14-16H2,1-2H3
InChIKeyLGSWSRRTZWCPOD-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884791) is 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is LGSWSRRTZWCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-17(20-12-7-4-8-13-20)26-21(25)22(14-9-15-23(22)18(2)24)16-19-10-5-3-6-11-19/h3-8,10-13,17H,9,14-16H2,1-2H3.
What are the key properties of 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).