ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate

C25H31F2NO3 — CID 71211525

IUPACethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate
SMILESCCOC(=O)[C@H](C1CC[C@H](C)N1C)[C@H](C)OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H31F2NO3/c1-5-30-25(29)23(22-15-6-16(2)28(22)4)17(3)31-24(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h7-14,16-17,22-24H,5-6,15H2,1-4H3/t16-,17-,22?,23-/m0/s1
InChIKeyZXVRIAONVMLMMY-FLIDKWPRSA-N
MW431.52 g/mol
LogP5.12
Rot. Bonds8

About ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate

ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate (PubChem CID 71211525) has the molecular formula C25H31F2NO3 and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate
PubChem CID71211525
Molecular FormulaC25H31F2NO3
Molecular Weight431.52 g/mol
Exact Mass431.23
IUPAC Nameethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate
SMILESCCOC(=O)[C@H](C1CC[C@H](C)N1C)[C@H](C)OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H31F2NO3/c1-5-30-25(29)23(22-15-6-16(2)28(22)4)17(3)31-24(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h7-14,16-17,22-24H,5-6,15H2,1-4H3/t16-,17-,22?,23-/m0/s1
InChIKeyZXVRIAONVMLMMY-FLIDKWPRSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate?
The IUPAC name of ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate (CID 71211525) is ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate?
The canonical SMILES for ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate is CCOC(=O)[C@H](C1CC[C@H](C)N1C)[C@H](C)OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate?
The InChIKey is ZXVRIAONVMLMMY-FLIDKWPRSA-N. The full InChI is InChI=1S/C25H31F2NO3/c1-5-30-25(29)23(22-15-6-16(2)28(22)4)17(3)31-24(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h7-14,16-17,22-24H,5-6,15H2,1-4H3/t16-,17-,22?,23-/m0/s1.
What are the key properties of ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate?
ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate has a molecular weight of 431.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate is sourced from PubChem (CID 71211525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).