N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H21NO5 — CID 2920900

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(OC1=O)C2(C)C
InChIInChI=1S/C18H21NO5/c1-16(2)17(3)6-7-18(16,24-15(17)21)14(20)19-11-4-5-12-13(10-11)23-9-8-22-12/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyDHFWDKOGDKMLNH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.52
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2920900) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2920900
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(OC1=O)C2(C)C
InChIInChI=1S/C18H21NO5/c1-16(2)17(3)6-7-18(16,24-15(17)21)14(20)19-11-4-5-12-13(10-11)23-9-8-22-12/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKeyDHFWDKOGDKMLNH-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2942221
N-(3-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2946380
3-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932720
N-(2,5-dimethoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2981504
2-[1-[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 3680213
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928645
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate
CID 2363139
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate
CID 4787126
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8151558
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2082732
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 25549627
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2231123

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2920900) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(OC1=O)C2(C)C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is DHFWDKOGDKMLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-16(2)17(3)6-7-18(16,24-15(17)21)14(20)19-11-4-5-12-13(10-11)23-9-8-22-12/h4-5,10H,6-9H2,1-3H3,(H,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2920900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).