(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

C17H24F3N3O6 — CID 156858558

IUPAC(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H24F3N3O6/c1-16(2,3)29-15(28)21-10-8-22(14(27)17(18,19)20)7-6-9-4-5-11(13(25)26)23(9)12(10)24/h9-11H,4-8H2,1-3H3,(H,21,28)(H,25,26)/t9-,10+,11+/m1/s1
InChIKeyQTUQSXGGORQZKR-VWYCJHECSA-N
MW423.39 g/mol
LogP1.12
Rot. Bonds2

About (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (PubChem CID 156858558) has the molecular formula C17H24F3N3O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
PubChem CID156858558
Molecular FormulaC17H24F3N3O6
Molecular Weight423.39 g/mol
Exact Mass423.16
IUPAC Name(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H24F3N3O6/c1-16(2,3)29-15(28)21-10-8-22(14(27)17(18,19)20)7-6-9-4-5-11(13(25)26)23(9)12(10)24/h9-11H,4-8H2,1-3H3,(H,21,28)(H,25,26)/t9-,10+,11+/m1/s1
InChIKeyQTUQSXGGORQZKR-VWYCJHECSA-N
XLogP1.12
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The IUPAC name of (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (CID 156858558) is (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.
What is the SMILES notation for (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The canonical SMILES for (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The InChIKey is QTUQSXGGORQZKR-VWYCJHECSA-N. The full InChI is InChI=1S/C17H24F3N3O6/c1-16(2,3)29-15(28)21-10-8-22(14(27)17(18,19)20)7-6-9-4-5-11(13(25)26)23(9)12(10)24/h9-11H,4-8H2,1-3H3,(H,21,28)(H,25,26)/t9-,10+,11+/m1/s1.
What are the key properties of (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid has a molecular weight of 423.39 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,2,2-trifluoroacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is sourced from PubChem (CID 156858558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).