benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid

C18H24F3NO5 — CID 70976726

IUPACbenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO3.C2HF3O2/c1-12(15(19-2)14-9-6-10-17-14)16(18)20-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m1./s1
InChIKeyGFBIDXMGFODOOY-YRYCYXPXSA-N
MW391.39 g/mol
LogP2.77
Rot. Bonds6

About benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid

benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 70976726) has the molecular formula C18H24F3NO5 and a molecular weight of 391.39 g/mol. Its IUPAC name is benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
PubChem CID70976726
Molecular FormulaC18H24F3NO5
Molecular Weight391.39 g/mol
Exact Mass391.16
IUPAC Namebenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO3.C2HF3O2/c1-12(15(19-2)14-9-6-10-17-14)16(18)20-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m1./s1
InChIKeyGFBIDXMGFODOOY-YRYCYXPXSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid (CID 70976726) is benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is GFBIDXMGFODOOY-YRYCYXPXSA-N. The full InChI is InChI=1S/C16H23NO3.C2HF3O2/c1-12(15(19-2)14-9-6-10-17-14)16(18)20-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m1./s1.
What are the key properties of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).