(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid

C17H24F3NO4 — CID 127022593

IUPAC(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@@H](OC)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23NO2.C2HF3O2/c1-17-11-10-16-9-8-15(18-2)14(16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyBDQKFCLQCLCJCS-LDXVYITESA-N
MW363.38 g/mol
LogP2.60
Rot. Bonds6

About (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid

(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 127022593) has the molecular formula C17H24F3NO4 and a molecular weight of 363.38 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID127022593
Molecular FormulaC17H24F3NO4
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Name(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@@H](OC)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23NO2.C2HF3O2/c1-17-11-10-16-9-8-15(18-2)14(16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyBDQKFCLQCLCJCS-LDXVYITESA-N
XLogP2.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Preussin I
CID 145964355
Preussin G
CID 145971659
Preussin J
CID 145974228
Preussin E
CID 145975830
Preussin F
CID 145976597
Preussin
CID 3081195
Preussin D
CID 145964947
Preussin K
CID 145966997
Preussin H
CID 145971873
(+)-Preussin
CID 180318
(2S,3R)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol
CID 97470104
(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine
CID 97470132

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid (CID 127022593) is (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid is COCCN1CC[C@@H](OC)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is BDQKFCLQCLCJCS-LDXVYITESA-N. The full InChI is InChI=1S/C15H23NO2.C2HF3O2/c1-17-11-10-16-9-8-15(18-2)14(16)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,8-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 363.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).