(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C19H24F6N2O6 — CID 127023354

IUPAC(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C15H22N2O2.2C2HF3O2/c18-15-3-6-17(10-13-4-7-19-11-13)14(15)8-12-2-1-5-16-9-12;2*3-2(4,5)1(6)7/h1-2,5,9,13-15,18H,3-4,6-8,10-11H2;2*(H,6,7)/t13?,14-,15+;;/m0../s1
InChIKeyCHBGOFABJWHDCV-YKRDMAOOSA-N
MW490.40 g/mol
LogP2.36
Rot. Bonds4

About (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023354) has the molecular formula C19H24F6N2O6 and a molecular weight of 490.40 g/mol. Its IUPAC name is (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023354
Molecular FormulaC19H24F6N2O6
Molecular Weight490.40 g/mol
Exact Mass490.15
IUPAC Name(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C15H22N2O2.2C2HF3O2/c18-15-3-6-17(10-13-4-7-19-11-13)14(15)8-12-2-1-5-16-9-12;2*3-2(4,5)1(6)7/h1-2,5,9,13-15,18H,3-4,6-8,10-11H2;2*(H,6,7)/t13?,14-,15+;;/m0../s1
InChIKeyCHBGOFABJWHDCV-YKRDMAOOSA-N
XLogP2.36
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 127023354) is (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1cccnc1.
What is the InChIKey of (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CHBGOFABJWHDCV-YKRDMAOOSA-N. The full InChI is InChI=1S/C15H22N2O2.2C2HF3O2/c18-15-3-6-17(10-13-4-7-19-11-13)14(15)8-12-2-1-5-16-9-12;2*3-2(4,5)1(6)7/h1-2,5,9,13-15,18H,3-4,6-8,10-11H2;2*(H,6,7)/t13?,14-,15+;;/m0../s1.
What are the key properties of (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).