tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate

C15H20N2O5 — CID 126719156

IUPACtert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)16-6-7-17-12(18)10-8-4-5-9(21-8)11(10)13(17)19/h4-5,8-11H,6-7H2,1-3H3,(H,16,20)
InChIKeyRSKWIWADLAGKJL-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.45
Rot. Bonds3

About tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate

tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate (PubChem CID 126719156) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
PubChem CID126719156
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)16-6-7-17-12(18)10-8-4-5-9(21-8)11(10)13(17)19/h4-5,8-11H,6-7H2,1-3H3,(H,16,20)
InChIKeyRSKWIWADLAGKJL-UHFFFAOYSA-N
XLogP0.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate (CID 126719156) is tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate?
The InChIKey is RSKWIWADLAGKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)16-6-7-17-12(18)10-8-4-5-9(21-8)11(10)13(17)19/h4-5,8-11H,6-7H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate is sourced from PubChem (CID 126719156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).