2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one

C22H28N2O3 — CID 46195640

IUPAC2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O3/c1-22(2)21(25)24(20-16-6-14-5-15(8-16)9-17(20)7-14)23(22)11-13-3-4-18-19(10-13)27-12-26-18/h3-4,10,14-17,20H,5-9,11-12H2,1-2H3
InChIKeyWLJQUCKVJXUURX-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.58
Rot. Bonds3

About 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one

2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 46195640) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one
PubChem CID46195640
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O3/c1-22(2)21(25)24(20-16-6-14-5-15(8-16)9-17(20)7-14)23(22)11-13-3-4-18-19(10-13)27-12-26-18/h3-4,10,14-17,20H,5-9,11-12H2,1-2H3
InChIKeyWLJQUCKVJXUURX-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one (CID 46195640) is 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is WLJQUCKVJXUURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2)21(25)24(20-16-6-14-5-15(8-16)9-17(20)7-14)23(22)11-13-3-4-18-19(10-13)27-12-26-18/h3-4,10,14-17,20H,5-9,11-12H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 368.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 46195640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).