3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one

C15H19NO4 — CID 107224750

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](O)C1
InChIInChI=1S/C15H19NO4/c17-12-2-1-7-16(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3,5,8,12,17H,1-2,4,6-7,9-10H2/t12-/m0/s1
InChIKeyBDFUCWGAJMFWRE-LBPRGKRZSA-N
MW277.32 g/mol
LogP1.33
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 107224750) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
PubChem CID107224750
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](O)C1
InChIInChI=1S/C15H19NO4/c17-12-2-1-7-16(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3,5,8,12,17H,1-2,4,6-7,9-10H2/t12-/m0/s1
InChIKeyBDFUCWGAJMFWRE-LBPRGKRZSA-N
XLogP1.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 29217233
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 160842400
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one (CID 107224750) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](O)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is BDFUCWGAJMFWRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4/c17-12-2-1-7-16(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3,5,8,12,17H,1-2,4,6-7,9-10H2/t12-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 107224750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).