(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid

C22H26F3NO4 — CID 155840976

IUPAC(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2ccoc2)cc1
InChIInChI=1S/C20H25NO2.C2HF3O2/c1-2-4-16(5-3-1)12-19-20(23-15-17-6-7-17)8-10-21(19)13-18-9-11-22-14-18;3-2(4,5)1(6)7/h1-5,9,11,14,17,19-20H,6-8,10,12-13,15H2;(H,6,7)/t19-,20+;/m0./s1
InChIKeyIIJQSFPRYCPHIL-CMXBXVFLSA-N
MW425.45 g/mol
LogP4.53
Rot. Bonds7

About (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 155840976) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID155840976
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2ccoc2)cc1
InChIInChI=1S/C20H25NO2.C2HF3O2/c1-2-4-16(5-3-1)12-19-20(23-15-17-6-7-17)8-10-21(19)13-18-9-11-22-14-18;3-2(4,5)1(6)7/h1-5,9,11,14,17,19-20H,6-8,10,12-13,15H2;(H,6,7)/t19-,20+;/m0./s1
InChIKeyIIJQSFPRYCPHIL-CMXBXVFLSA-N
XLogP4.53
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155847273
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171672597
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
CID 97384216
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-cyclopropylmethanone
CID 155877664
4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849479
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (CID 155840976) is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2Cc2ccoc2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is IIJQSFPRYCPHIL-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H25NO2.C2HF3O2/c1-2-4-16(5-3-1)12-19-20(23-15-17-6-7-17)8-10-21(19)13-18-9-11-22-14-18;3-2(4,5)1(6)7/h1-5,9,11,14,17,19-20H,6-8,10,12-13,15H2;(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 425.45 g/mol, XLogP of 4.53, 7 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-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).