N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide

C17H19NO4 — CID 51262064

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CC3CCC1C3)OCO2
InChIInChI=1S/C17H19NO4/c1-9(19)12-6-15-16(22-8-21-15)7-14(12)18-17(20)13-5-10-2-3-11(13)4-10/h6-7,10-11,13H,2-5,8H2,1H3,(H,18,20)
InChIKeyCHQIGDKQFSZWRU-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.99
Rot. Bonds3

About N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 51262064) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID51262064
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CC3CCC1C3)OCO2
InChIInChI=1S/C17H19NO4/c1-9(19)12-6-15-16(22-8-21-15)7-14(12)18-17(20)13-5-10-2-3-11(13)4-10/h6-7,10-11,13H,2-5,8H2,1H3,(H,18,20)
InChIKeyCHQIGDKQFSZWRU-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7405818
cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 52534380
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905625
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411168
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519888
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
(1S,2R,4S)-N-(2-ethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7448839
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 51262064) is N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)C1CC3CCC1C3)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CHQIGDKQFSZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9(19)12-6-15-16(22-8-21-15)7-14(12)18-17(20)13-5-10-2-3-11(13)4-10/h6-7,10-11,13H,2-5,8H2,1H3,(H,18,20).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 301.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 51262064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).