tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate

C21H26N2O6 — CID 70296386

IUPACtert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1C(=O)N(C/C=C/CCC1OCCO1)C2=O
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-15-9-7-8-14-17(15)19(25)23(18(14)24)11-6-4-5-10-16-27-12-13-28-16/h4,6-9,16H,5,10-13H2,1-3H3,(H,22,26)/b6-4+
InChIKeyUSQXZTYWFCQURZ-GQCTYLIASA-N
MW402.45 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate

tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate (PubChem CID 70296386) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate
PubChem CID70296386
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1C(=O)N(C/C=C/CCC1OCCO1)C2=O
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-15-9-7-8-14-17(15)19(25)23(18(14)24)11-6-4-5-10-16-27-12-13-28-16/h4,6-9,16H,5,10-13H2,1-3H3,(H,22,26)/b6-4+
InChIKeyUSQXZTYWFCQURZ-GQCTYLIASA-N
XLogP3.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate (CID 70296386) is tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cccc2c1C(=O)N(C/C=C/CCC1OCCO1)C2=O.
What is the InChIKey of tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate?
The InChIKey is USQXZTYWFCQURZ-GQCTYLIASA-N. The full InChI is InChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-15-9-7-8-14-17(15)19(25)23(18(14)24)11-6-4-5-10-16-27-12-13-28-16/h4,6-9,16H,5,10-13H2,1-3H3,(H,22,26)/b6-4+.
What are the key properties of tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate?
tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate has a molecular weight of 402.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl]-1,3-dioxoisoindol-4-yl]carbamate is sourced from PubChem (CID 70296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).