(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate

C18H22F3NO4 — CID 89428042

IUPAC(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
SMILESCO[C@@](Cc1ccccc1)([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-12(15(23)26-16(24)18(19,20)21)17(25-2,14-9-6-10-22-14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,22H,6,9-11H2,1-2H3/t12-,14-,17+/m0/s1
InChIKeyNNMUXSFWVOFVNZ-RVSPLBMKSA-N
MW373.37 g/mol
LogP2.63
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate

(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate (PubChem CID 89428042) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
PubChem CID89428042
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
SMILESCO[C@@](Cc1ccccc1)([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-12(15(23)26-16(24)18(19,20)21)17(25-2,14-9-6-10-22-14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,22H,6,9-11H2,1-2H3/t12-,14-,17+/m0/s1
InChIKeyNNMUXSFWVOFVNZ-RVSPLBMKSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate (CID 89428042) is (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate is CO[C@@](Cc1ccccc1)([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate?
The InChIKey is NNMUXSFWVOFVNZ-RVSPLBMKSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-12(15(23)26-16(24)18(19,20)21)17(25-2,14-9-6-10-22-14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14,22H,6,9-11H2,1-2H3/t12-,14-,17+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate?
(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate has a molecular weight of 373.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate is sourced from PubChem (CID 89428042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).