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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Related Compounds

1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzhydryl 2-[(2-phenylacetyl)amino]acetate
CID 1310474
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317

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).