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

C24H28N2O7 — CID 166518407

IUPACtert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
SMILESCc1cccc(OCC(CNC(=O)OC(C)(C)C)N2C(=O)C3C4C=CC(O4)C3C2=O)c1C=O
InChIInChI=1S/C24H28N2O7/c1-13-6-5-7-16(15(13)11-27)31-12-14(10-25-23(30)33-24(2,3)4)26-21(28)19-17-8-9-18(32-17)20(19)22(26)29/h5-9,11,14,17-20H,10,12H2,1-4H3,(H,25,30)
InChIKeyDRQIPWHMCDWUSK-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.02
Rot. Bonds7

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

tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate (PubChem CID 166518407) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
PubChem CID166518407
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Nametert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate
SMILESCc1cccc(OCC(CNC(=O)OC(C)(C)C)N2C(=O)C3C4C=CC(O4)C3C2=O)c1C=O
InChIInChI=1S/C24H28N2O7/c1-13-6-5-7-16(15(13)11-27)31-12-14(10-25-23(30)33-24(2,3)4)26-21(28)19-17-8-9-18(32-17)20(19)22(26)29/h5-9,11,14,17-20H,10,12H2,1-4H3,(H,25,30)
InChIKeyDRQIPWHMCDWUSK-UHFFFAOYSA-N
XLogP2.02
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-3-(2-formyl-3-methylphenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate (CID 166518407) is tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate is Cc1cccc(OCC(CNC(=O)OC(C)(C)C)N2C(=O)C3C4C=CC(O4)C3C2=O)c1C=O.
What is the InChIKey of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate?
The InChIKey is DRQIPWHMCDWUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-13-6-5-7-16(15(13)11-27)31-12-14(10-25-23(30)33-24(2,3)4)26-21(28)19-17-8-9-18(32-17)20(19)22(26)29/h5-9,11,14,17-20H,10,12H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate?
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(2-formyl-3-methylphenoxy)propyl]carbamate has a molecular weight of 456.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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)-3-(2-formyl-3-methylphenoxy)propyl]carbamate is sourced from PubChem (CID 166518407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).