ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate

C22H27NO2 — CID 11439134

IUPACethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](Cc2ccccc2)CCN1[C@H](C)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-3-25-22(24)21-20(16-18-10-6-4-7-11-18)14-15-23(21)17(2)19-12-8-5-9-13-19/h4-13,17,20-21H,3,14-16H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyHARGQBKFDXHQRU-DUXKGJEZSA-N
MW337.46 g/mol
LogP4.24
Rot. Bonds6

About ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate

ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 11439134) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID11439134
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nameethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](Cc2ccccc2)CCN1[C@H](C)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-3-25-22(24)21-20(16-18-10-6-4-7-11-18)14-15-23(21)17(2)19-12-8-5-9-13-19/h4-13,17,20-21H,3,14-16H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyHARGQBKFDXHQRU-DUXKGJEZSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
(R)-Ethyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324789
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 22449911
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Ethyl-piperidyl-diphenylacetate
CID 226492
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Bietamiverine Hydrochloride
CID 72063
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate (CID 11439134) is ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](Cc2ccccc2)CCN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is HARGQBKFDXHQRU-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-25-22(24)21-20(16-18-10-6-4-7-11-18)14-15-23(21)17(2)19-12-8-5-9-13-19/h4-13,17,20-21H,3,14-16H2,1-2H3/t17-,20-,21-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate?
ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11439134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).