ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate

C20H23NO2 — CID 11722869

IUPACethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)18-14-17(13-15-9-5-3-6-10-15)19(21-18)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyBNSZPVCODNPCJZ-CEXWTWQISA-N
MW309.41 g/mol
LogP3.51
Rot. Bonds5

About ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 11722869) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID11722869
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)18-14-17(13-15-9-5-3-6-10-15)19(21-18)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyBNSZPVCODNPCJZ-CEXWTWQISA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
Camiverine
CID 40984
(S)-1-((R)-1-Phenyl-ethylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280568
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
2-(Benzylamino)-3-cyclohexylpropanoic acid
CID 80401677
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-phenylpropanoate
CID 3603162
cyanomethyl (2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 90672837
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
L-Phenylalanine, N-(phenylmethyl)-
CID 11832004
ethyl N-benzoylphenylalaninate
CID 570002

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate (CID 11722869) is ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1.
What is the InChIKey of ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is BNSZPVCODNPCJZ-CEXWTWQISA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)18-14-17(13-15-9-5-3-6-10-15)19(21-18)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11722869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).