4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O6 — CID 155829442

IUPAC4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](N3CCOCC3)CCN2CC2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-2-4-18(5-3-1)16-21-20(22-10-14-25-15-11-22)6-9-23(21)17-19-7-12-24-13-8-19;2*3-2(4,5)1(6)7/h1-5,19-21H,6-17H2;2*(H,6,7)/t20-,21+;;/m1../s1
InChIKeyVTWZXSIBOURHMG-KMDCRFISSA-N
MW572.54 g/mol
LogP3.70
Rot. Bonds5

About 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829442) has the molecular formula C25H34F6N2O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829442
Molecular FormulaC25H34F6N2O6
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC Name4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](N3CCOCC3)CCN2CC2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-2-4-18(5-3-1)16-21-20(22-10-14-25-15-11-22)6-9-23(21)17-19-7-12-24-13-8-19;2*3-2(4,5)1(6)7/h1-5,19-21H,6-17H2;2*(H,6,7)/t20-,21+;;/m1../s1
InChIKeyVTWZXSIBOURHMG-KMDCRFISSA-N
XLogP3.70
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155829442) is 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](N3CCOCC3)CCN2CC2CCOCC2)cc1.
What is the InChIKey of 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VTWZXSIBOURHMG-KMDCRFISSA-N. The full InChI is InChI=1S/C21H32N2O2.2C2HF3O2/c1-2-4-18(5-3-1)16-21-20(22-10-14-25-15-11-22)6-9-23(21)17-19-7-12-24-13-8-19;2*3-2(4,5)1(6)7/h1-5,19-21H,6-17H2;2*(H,6,7)/t20-,21+;;/m1../s1.
What are the key properties of 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-benzyl-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).