5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid

C19H25NO5 — CID 70710181

IUPAC5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
SMILESCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCCC(=O)O)C1
InChIInChI=1S/C19H25NO5/c1-19(11-14-5-6-15-16(10-14)25-13-24-15)8-7-17(21)20(12-19)9-3-2-4-18(22)23/h5-6,10H,2-4,7-9,11-13H2,1H3,(H,22,23)
InChIKeyFYJHYZPGHCXODG-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.84
Rot. Bonds7

About 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid

5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid (PubChem CID 70710181) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
PubChem CID70710181
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
SMILESCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCCC(=O)O)C1
InChIInChI=1S/C19H25NO5/c1-19(11-14-5-6-15-16(10-14)25-13-24-15)8-7-17(21)20(12-19)9-3-2-4-18(22)23/h5-6,10H,2-4,7-9,11-13H2,1H3,(H,22,23)
InChIKeyFYJHYZPGHCXODG-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
CID 97125961
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
CID 97137983
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
CID 97131675
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one
CID 97149212

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid?
The IUPAC name of 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid (CID 70710181) is 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid is CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCCC(=O)O)C1.
What is the InChIKey of 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid?
The InChIKey is FYJHYZPGHCXODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(11-14-5-6-15-16(10-14)25-13-24-15)8-7-17(21)20(12-19)9-3-2-4-18(22)23/h5-6,10H,2-4,7-9,11-13H2,1H3,(H,22,23).
What are the key properties of 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid?
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid is sourced from PubChem (CID 70710181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).