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

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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).