4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid

C23H27NO5 — CID 59248948

IUPAC4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C23H27NO5/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)24(20(22)25)17-13-6-12-7-14(17)10-23(8-12,9-13)21(26)27/h3-5,12-14,17,19H,6-11H2,1-2H3,(H,26,27)
InChIKeyUJPRVIKJJOMHLW-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.60
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid

4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid (PubChem CID 59248948) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
PubChem CID59248948
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2c1OCO2
InChIInChI=1S/C23H27NO5/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)24(20(22)25)17-13-6-12-7-14(17)10-23(8-12,9-13)21(26)27/h3-5,12-14,17,19H,6-11H2,1-2H3,(H,26,27)
InChIKeyUJPRVIKJJOMHLW-UHFFFAOYSA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid (CID 59248948) is 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid is CC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2c1OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is UJPRVIKJJOMHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-22(2)19(15-4-3-5-16-18(15)29-11-28-16)24(20(22)25)17-13-6-12-7-14(17)10-23(8-12,9-13)21(26)27/h3-5,12-14,17,19H,6-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid?
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 59248948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).