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

C18H24F3NO4 — CID 127022028

IUPAC(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO2.C2HF3O2/c18-16-6-8-17(11-14-7-9-19-12-14)15(16)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-16,18H,6-12H2;(H,6,7)/t14?,15-,16+;/m0./s1
InChIKeyNLYFMHJHHNWKMP-CWWAMQQHSA-N
MW375.39 g/mol
LogP2.33
Rot. Bonds4

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

(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127022028) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127022028
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Name(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO2.C2HF3O2/c18-16-6-8-17(11-14-7-9-19-12-14)15(16)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-16,18H,6-12H2;(H,6,7)/t14?,15-,16+;/m0./s1
InChIKeyNLYFMHJHHNWKMP-CWWAMQQHSA-N
XLogP2.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127022028) is (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O[C@@H]1CCN(CC2CCOC2)[C@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is NLYFMHJHHNWKMP-CWWAMQQHSA-N. The full InChI is InChI=1S/C16H23NO2.C2HF3O2/c18-16-6-8-17(11-14-7-9-19-12-14)15(16)10-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-16,18H,6-12H2;(H,6,7)/t14?,15-,16+;/m0./s1.
What are the key properties of (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-(oxolan-3-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).