(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C11H16N2O3 — CID 52946686

IUPAC(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H16N2O3/c12-4-1-5-13-10(14)8-6-2-3-7(16-6)9(8)11(13)15/h6-9H,1-5,12H2/t6-,7+,8?,9?
InChIKeySNZBAAUBRMTBOQ-QPIHLSAKSA-N
MW224.26 g/mol
LogP-0.50
Rot. Bonds3

About (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 52946686) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID52946686
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H16N2O3/c12-4-1-5-13-10(14)8-6-2-3-7(16-6)9(8)11(13)15/h6-9H,1-5,12H2/t6-,7+,8?,9?
InChIKeySNZBAAUBRMTBOQ-QPIHLSAKSA-N
XLogP-0.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.50
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 (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 52946686) is (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is NCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SNZBAAUBRMTBOQ-QPIHLSAKSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-4-1-5-13-10(14)8-6-2-3-7(16-6)9(8)11(13)15/h6-9H,1-5,12H2/t6-,7+,8?,9?.
What are the key properties of (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 224.26 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 52946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).