(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide

C12H16N2O4 — CID 98532850

IUPAC(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
SMILESCC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c1-2-5(10(13)15)14-11(16)8-6-3-4-7(18-6)9(8)12(14)17/h5-9H,2-4H2,1H3,(H2,13,15)/t5-,6+,7+,8-,9+/m1/s1
InChIKeyZMWIVROQPYKYLC-NXRLNHOXSA-N
MW252.27 g/mol
LogP-0.59
Rot. Bonds3

About (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide

(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide (PubChem CID 98532850) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
PubChem CID98532850
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
SMILESCC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c1-2-5(10(13)15)14-11(16)8-6-3-4-7(18-6)9(8)12(14)17/h5-9H,2-4H2,1H3,(H2,13,15)/t5-,6+,7+,8-,9+/m1/s1
InChIKeyZMWIVROQPYKYLC-NXRLNHOXSA-N
XLogP-0.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide?
The IUPAC name of (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide (CID 98532850) is (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide?
The canonical SMILES for (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide is CC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide?
The InChIKey is ZMWIVROQPYKYLC-NXRLNHOXSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-5(10(13)15)14-11(16)8-6-3-4-7(18-6)9(8)12(14)17/h5-9H,2-4H2,1H3,(H2,13,15)/t5-,6+,7+,8-,9+/m1/s1.
What are the key properties of (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide?
(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide has a molecular weight of 252.27 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide is sourced from PubChem (CID 98532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).