(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

C14H21NO5 — CID 56927550

IUPAC(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
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@H]([C@@H]3CC[C@H]2O3)[C@H]1C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-7-8-4-5-9(19-8)10(7)11(15)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyLLFRNAHPZNYDKU-NZFPMDFQSA-N
MW283.32 g/mol
LogP1.48
Rot. Bonds1

About (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

(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 (PubChem CID 56927550) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56927550
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@H]([C@@H]3CC[C@H]2O3)[C@H]1C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-7-8-4-5-9(19-8)10(7)11(15)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyLLFRNAHPZNYDKU-NZFPMDFQSA-N
XLogP1.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1C[C@H]2[C@H]([C@@H]3CC[C@H]2O3)[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is LLFRNAHPZNYDKU-NZFPMDFQSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-7-8-4-5-9(19-8)10(7)11(15)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 283.32 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56927550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).