tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate

C21H20N2O6 — CID 67089425

IUPACtert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O6/c1-21(2,3)29-20(26)22(11-13-8-9-16-17(10-13)28-12-27-16)23-18(24)14-6-4-5-7-15(14)19(23)25/h4-10H,11-12H2,1-3H3
InChIKeyXKKJDDQNEUBVKQ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate (PubChem CID 67089425) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
PubChem CID67089425
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O6/c1-21(2,3)29-20(26)22(11-13-8-9-16-17(10-13)28-12-27-16)23-18(24)14-6-4-5-7-15(14)19(23)25/h4-10H,11-12H2,1-3H3
InChIKeyXKKJDDQNEUBVKQ-UHFFFAOYSA-N
XLogP3.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
N-(1,3-benzodioxol-5-ylmethyl)-N-tert-butylcyclopropanecarboxamide
CID 42723822
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate (CID 67089425) is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The InChIKey is XKKJDDQNEUBVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-21(2,3)29-20(26)22(11-13-8-9-16-17(10-13)28-12-27-16)23-18(24)14-6-4-5-7-15(14)19(23)25/h4-10H,11-12H2,1-3H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate has a molecular weight of 396.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate is sourced from PubChem (CID 67089425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).