trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate

C15H22F3NO5 — CID 24796928

IUPACtrans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO5/c1-14(2,3)24-12(21)10(19-13(22)15(16,17)18)8-6-5-7-9(8)11(20)23-4/h8-10H,5-7H2,1-4H3,(H,19,22)/t8-,9-,10-/m1/s1
InChIKeyMUSYANUQKFPGHP-OPRDCNLKSA-N
MW353.34 g/mol
LogP1.96
Rot. Bonds4

About trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate (PubChem CID 24796928) has the molecular formula C15H22F3NO5 and a molecular weight of 353.34 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate
PubChem CID24796928
Molecular FormulaC15H22F3NO5
Molecular Weight353.34 g/mol
Exact Mass353.15
IUPAC Nametrans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO5/c1-14(2,3)24-12(21)10(19-13(22)15(16,17)18)8-6-5-7-9(8)11(20)23-4/h8-10H,5-7H2,1-4H3,(H,19,22)/t8-,9-,10-/m1/s1
InChIKeyMUSYANUQKFPGHP-OPRDCNLKSA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate (CID 24796928) is trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate?
The InChIKey is MUSYANUQKFPGHP-OPRDCNLKSA-N. The full InChI is InChI=1S/C15H22F3NO5/c1-14(2,3)24-12(21)10(19-13(22)15(16,17)18)8-6-5-7-9(8)11(20)23-4/h8-10H,5-7H2,1-4H3,(H,19,22)/t8-,9-,10-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 24796928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).