methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate

C20H26F3NO4 — CID 158806066

IUPACmethyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H]([C@@H](OC)[C@@H]1CCCN1)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C20H26F3NO4/c1-27-18(15-9-6-10-24-15)17(20(21,22)23)16(25)12-14(19(26)28-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,17-18,24H,6,9-12H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyIUCAGERNZHLQIT-FZCLSBEQSA-N
MW401.43 g/mol
LogP2.92
Rot. Bonds9

About methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate

methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate (PubChem CID 158806066) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate
PubChem CID158806066
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Namemethyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H]([C@@H](OC)[C@@H]1CCCN1)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C20H26F3NO4/c1-27-18(15-9-6-10-24-15)17(20(21,22)23)16(25)12-14(19(26)28-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,17-18,24H,6,9-12H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyIUCAGERNZHLQIT-FZCLSBEQSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate with MolForge

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Related Compounds

benzyl-(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate trifluoroacetic acid
CID 70976726
methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 70979989
trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71294489
(2R,3R)-3-methoxy-2-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[(2S)-pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 71294774
(2R,3R)-3-methoxy-2-methyl-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]-3-[(2S)-pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 71294776
ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate
CID 87370135
methyl (2R)-2-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylate
CID 87853777
[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88735233
(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
CID 89428042
trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate
CID 89428087
(2S,3S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylbutanoic acid;2,2,2-trifluoroacetic acid
CID 89558320
(2R,3R)-2-benzyl-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 89824193

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate?
The IUPAC name of methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate (CID 158806066) is methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate.
What is the SMILES notation for methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate?
The canonical SMILES for methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate is COC(=O)[C@@H](CC(=O)[C@@H]([C@@H](OC)[C@@H]1CCCN1)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate?
The InChIKey is IUCAGERNZHLQIT-FZCLSBEQSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-27-18(15-9-6-10-24-15)17(20(21,22)23)16(25)12-14(19(26)28-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,17-18,24H,6,9-12H2,1-2H3/t14-,15+,17+,18+/m1/s1.
What are the key properties of methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate?
methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate has a molecular weight of 401.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate is sourced from PubChem (CID 158806066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).