(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C22H28N2O5 — CID 98144027

IUPAC(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)OC2=O
InChIInChI=1S/C22H28N2O5/c1-20(2)21(3)6-7-22(20,29-19(21)26)18(25)24-10-8-23(9-11-24)13-15-4-5-16-17(12-15)28-14-27-16/h4-5,12H,6-11,13-14H2,1-3H3/t21-,22-/m0/s1
InChIKeyBNANOFNJKOWXHE-VXKWHMMOSA-N
MW400.48 g/mol
LogP2.18
Rot. Bonds3

About (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 98144027) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID98144027
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)OC2=O
InChIInChI=1S/C22H28N2O5/c1-20(2)21(3)6-7-22(20,29-19(21)26)18(25)24-10-8-23(9-11-24)13-15-4-5-16-17(12-15)28-14-27-16/h4-5,12H,6-11,13-14H2,1-3H3/t21-,22-/m0/s1
InChIKeyBNANOFNJKOWXHE-VXKWHMMOSA-N
XLogP2.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 46086874
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 131892434
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea
CID 46537305
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
CID 28695097
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 98144027) is (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)OC2=O.
What is the InChIKey of (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is BNANOFNJKOWXHE-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-20(2)21(3)6-7-22(20,29-19(21)26)18(25)24-10-8-23(9-11-24)13-15-4-5-16-17(12-15)28-14-27-16/h4-5,12H,6-11,13-14H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 400.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98144027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).