(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C16H22F3NO4 — CID 127023132

IUPAC(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H](O)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO2.C2HF3O2/c1-17-10-9-15-8-7-14(16)13(15)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14,16H,7-11H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyHCXUQVIUMGPITO-IODNYQNNSA-N
MW349.35 g/mol
LogP1.94
Rot. Bonds5

About (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127023132) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127023132
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H](O)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO2.C2HF3O2/c1-17-10-9-15-8-7-14(16)13(15)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14,16H,7-11H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyHCXUQVIUMGPITO-IODNYQNNSA-N
XLogP1.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127023132) is (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is COCCN1CC[C@H](O)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HCXUQVIUMGPITO-IODNYQNNSA-N. The full InChI is InChI=1S/C14H21NO2.C2HF3O2/c1-17-10-9-15-8-7-14(16)13(15)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14,16H,7-11H2,1H3;(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).