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

C21H28F3NO3 — CID 155847273

IUPAC(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CC2)cc1
InChIInChI=1S/C19H27NO.C2HF3O2/c1-2-4-15(5-3-1)12-18-19(21-14-17-8-9-17)10-11-20(18)13-16-6-7-16;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2;(H,6,7)/t18-,19+;/m0./s1
InChIKeyJILIEAPYWBWCPP-GRTNUQQKSA-N
MW399.45 g/mol
LogP4.14
Rot. Bonds7

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

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 155847273) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID155847273
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CC2)cc1
InChIInChI=1S/C19H27NO.C2HF3O2/c1-2-4-15(5-3-1)12-18-19(21-14-17-8-9-17)10-11-20(18)13-16-6-7-16;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2;(H,6,7)/t18-,19+;/m0./s1
InChIKeyJILIEAPYWBWCPP-GRTNUQQKSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155840976
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
CID 97384216
[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-cyclopropylmethanone
CID 155877664
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849479
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155827113
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
(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-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (CID 155847273) is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CC2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is JILIEAPYWBWCPP-GRTNUQQKSA-N. The full InChI is InChI=1S/C19H27NO.C2HF3O2/c1-2-4-15(5-3-1)12-18-19(21-14-17-8-9-17)10-11-20(18)13-16-6-7-16;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 399.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).