8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide

C21H28N2O4 — CID 67316331

IUPAC8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)Nc1cccc3c1OCCO3)=NO2
InChIInChI=1S/C21H28N2O4/c1-20(2,3)14-7-9-21(10-8-14)13-16(23-27-21)19(24)22-15-5-4-6-17-18(15)26-12-11-25-17/h4-6,14H,7-13H2,1-3H3,(H,22,24)
InChIKeyXNRZKFATEKTIRA-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.15
Rot. Bonds2

About 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide

8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 67316331) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID67316331
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)Nc1cccc3c1OCCO3)=NO2
InChIInChI=1S/C21H28N2O4/c1-20(2,3)14-7-9-21(10-8-14)13-16(23-27-21)19(24)22-15-5-4-6-17-18(15)26-12-11-25-17/h4-6,14H,7-13H2,1-3H3,(H,22,24)
InChIKeyXNRZKFATEKTIRA-UHFFFAOYSA-N
XLogP4.15
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066114
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 157201520
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062073
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119298931
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-phenylimidazole-4-carboxamide
CID 75416226
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 119041204
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyiminoacetamide
CID 175477457
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 56816667
(1R,3R,4S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118520326
1-[1-(3-cyanophenyl)cyclopropyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 122156598
N-(2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 47455792

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide (CID 67316331) is 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide is CC(C)(C)C1CCC2(CC1)CC(C(=O)Nc1cccc3c1OCCO3)=NO2.
What is the InChIKey of 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is XNRZKFATEKTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-20(2,3)14-7-9-21(10-8-14)13-16(23-27-21)19(24)22-15-5-4-6-17-18(15)26-12-11-25-17/h4-6,14H,7-13H2,1-3H3,(H,22,24).
What are the key properties of 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide?
8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 67316331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).