(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid

C17H23F3N2O5 — CID 166466572

IUPAC(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H23F3N2O5/c1-16(2,3)12(21-15(26)17(18,19)20)13(23)22-6-7-8-4-5-9(27-8)10(7)11(22)14(24)25/h7-12H,4-6H2,1-3H3,(H,21,26)(H,24,25)/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeyABTPFZCLWJARPF-IXXAWXHISA-N
MW392.37 g/mol
LogP1.17
Rot. Bonds3

About (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid

(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid (PubChem CID 166466572) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
PubChem CID166466572
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H23F3N2O5/c1-16(2,3)12(21-15(26)17(18,19)20)13(23)22-6-7-8-4-5-9(27-8)10(7)11(22)14(24)25/h7-12H,4-6H2,1-3H3,(H,21,26)(H,24,25)/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeyABTPFZCLWJARPF-IXXAWXHISA-N
XLogP1.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid with MolForge

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Related Compounds

(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176040871
(3aS,4R,7S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 60015667
(3aS,4S,7R,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 91467282
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466340
(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466487
methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate
CID 166466519
(1S,3aR,4R,7S,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 56927550

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The IUPAC name of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid (CID 166466572) is (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
The InChIKey is ABTPFZCLWJARPF-IXXAWXHISA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-16(2,3)12(21-15(26)17(18,19)20)13(23)22-6-7-8-4-5-9(27-8)10(7)11(22)14(24)25/h7-12H,4-6H2,1-3H3,(H,21,26)(H,24,25)/t7-,8+,9-,10-,11+,12-/m1/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid?
(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid is sourced from PubChem (CID 166466572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).