ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate

C25H34N2O2 — CID 141319735

IUPACethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CN(Cc2ccccc2)C[C@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-3-29-25(28)16-10-15-23-18-27(17-21-11-6-4-7-12-21)19-24(23)26-20(2)22-13-8-5-9-14-22/h4-9,11-14,20,23-24,26H,3,10,15-19H2,1-2H3/t20-,23+,24-/m1/s1
InChIKeySFRPFCODQNOXCR-FGCOXFRFSA-N
MW394.56 g/mol
LogP4.57
Rot. Bonds10

About ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate

ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate (PubChem CID 141319735) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
PubChem CID141319735
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nameethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CN(Cc2ccccc2)C[C@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-3-29-25(28)16-10-15-23-18-27(17-21-11-6-4-7-12-21)19-24(23)26-20(2)22-13-8-5-9-14-22/h4-9,11-14,20,23-24,26H,3,10,15-19H2,1-2H3/t20-,23+,24-/m1/s1
InChIKeySFRPFCODQNOXCR-FGCOXFRFSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
ethyl 2-[4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-methoxy-1-phenylethyl]piperazin-2-yl]acetate
CID 163830012
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate?
The IUPAC name of ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate (CID 141319735) is ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate is CCOC(=O)CCC[C@H]1CN(Cc2ccccc2)C[C@H]1N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate?
The InChIKey is SFRPFCODQNOXCR-FGCOXFRFSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-3-29-25(28)16-10-15-23-18-27(17-21-11-6-4-7-12-21)19-24(23)26-20(2)22-13-8-5-9-14-22/h4-9,11-14,20,23-24,26H,3,10,15-19H2,1-2H3/t20-,23+,24-/m1/s1.
What are the key properties of ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate?
ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate has a molecular weight of 394.56 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 141319735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).