ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate

C20H21NO3 — CID 142553779

IUPACethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m0/s1
InChIKeyQMONHHGSNOSVFC-ROUUACIJSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds5

About ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 142553779) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID142553779
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m0/s1
InChIKeyQMONHHGSNOSVFC-ROUUACIJSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylcarbonyl)-5-(pentyloxy)-, (+-)-
CID 3077947
1-Benzyl-5-(octyloxy)pyrrolidin-2-one
CID 3077965
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylmethyl)-5-(octyloxy)-, (+-)-
CID 3077974
2-Pyrrolidinone, 5-(nonyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077975
1-Benzyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2849902
N,N-Diethyl-5-oxo-3-phenyloxolane-3-carboxamide
CID 47781

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate (CID 142553779) is ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is QMONHHGSNOSVFC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)17-14-21(13-15-9-5-3-6-10-15)19(22)18(17)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 142553779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).