(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N2O5 — CID 89188766

IUPAC(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H](N)[C@H](c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O.2C2HF3O2/c1-16-8-7-15-9-12(13(14)10-15)11-5-3-2-4-6-11;2*3-2(4,5)1(6)7/h2-6,12-13H,7-10,14H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyJPJXEQAVUWNESY-CQSOCPNPSA-N
MW448.36 g/mol
LogP2.33
Rot. Bonds4

About (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89188766) has the molecular formula C17H22F6N2O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID89188766
Molecular FormulaC17H22F6N2O5
Molecular Weight448.36 g/mol
Exact Mass448.14
IUPAC Name(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H](N)[C@H](c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O.2C2HF3O2/c1-16-8-7-15-9-12(13(14)10-15)11-5-3-2-4-6-11;2*3-2(4,5)1(6)7/h2-6,12-13H,7-10,14H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyJPJXEQAVUWNESY-CQSOCPNPSA-N
XLogP2.33
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 89188766) is (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H](N)[C@H](c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JPJXEQAVUWNESY-CQSOCPNPSA-N. The full InChI is InChI=1S/C13H20N2O.2C2HF3O2/c1-16-8-7-15-9-12(13(14)10-15)11-5-3-2-4-6-11;2*3-2(4,5)1(6)7/h2-6,12-13H,7-10,14H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 448.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89188766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).