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

C23H29NO5 — CID 46086874

IUPAC(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)C2(C(=O)N3CCC(Cc4ccc5c(c4)OCO5)CC3)CC[C@@]1(C)C(=O)O2
InChIInChI=1S/C23H29NO5/c1-21(2)22(3)8-9-23(21,29-20(22)26)19(25)24-10-6-15(7-11-24)12-16-4-5-17-18(13-16)28-14-27-17/h4-5,13,15H,6-12,14H2,1-3H3/t22-,23?/m0/s1
InChIKeyHRCUODIIBNAPEM-NQCNTLBGSA-N
MW399.49 g/mol
LogP3.32
Rot. Bonds3

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

(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 46086874) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID46086874
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)C2(C(=O)N3CCC(Cc4ccc5c(c4)OCO5)CC3)CC[C@@]1(C)C(=O)O2
InChIInChI=1S/C23H29NO5/c1-21(2)22(3)8-9-23(21,29-20(22)26)19(25)24-10-6-15(7-11-24)12-16-4-5-17-18(13-16)28-14-27-17/h4-5,13,15H,6-12,14H2,1-3H3/t22-,23?/m0/s1
InChIKeyHRCUODIIBNAPEM-NQCNTLBGSA-N
XLogP3.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 75159685
(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 27161117
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
CID 90504581
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
CID 141222782
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (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) is (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)C2(C(=O)N3CCC(Cc4ccc5c(c4)OCO5)CC3)CC[C@@]1(C)C(=O)O2.
What is the InChIKey of (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is HRCUODIIBNAPEM-NQCNTLBGSA-N. The full InChI is InChI=1S/C23H29NO5/c1-21(2)22(3)8-9-23(21,29-20(22)26)19(25)24-10-6-15(7-11-24)12-16-4-5-17-18(13-16)28-14-27-17/h4-5,13,15H,6-12,14H2,1-3H3/t22-,23?/m0/s1.
What are the key properties of (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 399.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 46086874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).