3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C15H19NO5 — CID 56900128

IUPAC3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC(O)(CO)C3)c21
InChIInChI=1S/C15H19NO5/c17-9-15(20)5-2-6-16(8-15)14(19)10-7-21-12-4-1-3-11(18)13(10)12/h7,17,20H,1-6,8-9H2
InChIKeyXYOIWVKZYXBUNS-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.76
Rot. Bonds2

About 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 56900128) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID56900128
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC(O)(CO)C3)c21
InChIInChI=1S/C15H19NO5/c17-9-15(20)5-2-6-16(8-15)14(19)10-7-21-12-4-1-3-11(18)13(10)12/h7,17,20H,1-6,8-9H2
InChIKeyXYOIWVKZYXBUNS-UHFFFAOYSA-N
XLogP0.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 56757084
3-Methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56882230
1-(1-Benzofuran-3-ylcarbonyl)-4-(hydroxymethyl)-4-azepanol
CID 56900521
[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110156824
[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110156825
3-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70780440
[2-(2-Hydroxyphenyl)-3-furyl](morpholino)methanone
CID 1481171
3-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one
CID 50977725
3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 136567375
3-[2-(trifluoromethyl)azepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 136570627
3-[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 137877820
3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonane-6-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 137877859

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 56900128) is 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CCCC(O)(CO)C3)c21.
What is the InChIKey of 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is XYOIWVKZYXBUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-9-15(20)5-2-6-16(8-15)14(19)10-7-21-12-4-1-3-11(18)13(10)12/h7,17,20H,1-6,8-9H2.
What are the key properties of 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 293.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 56900128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).