5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one

C17H23NO3 — CID 58586240

IUPAC5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one
SMILESCC1(C)OC(=O)c2ccc(CCN3CCC(O)CC3)cc21
InChIInChI=1S/C17H23NO3/c1-17(2)15-11-12(3-4-14(15)16(20)21-17)5-8-18-9-6-13(19)7-10-18/h3-4,11,13,19H,5-10H2,1-2H3
InChIKeyREYHRDFWKQLMNZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.09
Rot. Bonds3

About 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one

5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 58586240) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one
PubChem CID58586240
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one
SMILESCC1(C)OC(=O)c2ccc(CCN3CCC(O)CC3)cc21
InChIInChI=1S/C17H23NO3/c1-17(2)15-11-12(3-4-14(15)16(20)21-17)5-8-18-9-6-13(19)7-10-18/h3-4,11,13,19H,5-10H2,1-2H3
InChIKeyREYHRDFWKQLMNZ-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-5-fluoro-3-[5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 44538522
1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-ol
CID 82475686
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 96669721
1-[2-(3-methoxyphenyl)ethyl]piperidin-4-ol
CID 82083424
1-(2-pyridin-4-ylethyl)piperidin-4-ol
CID 60648084
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]piperidin-4-ol
CID 71034592
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
1-[2-(2-aminophenyl)ethyl]piperidin-4-ol
CID 62495896
(3S)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-ol
CID 111434356
1-[2-[3-(3,6-difluorocarbazol-9-yl)phenyl]ethyl]piperidin-4-ol
CID 90279945
N-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]phenyl]-2-methoxyacetamide
CID 71989273

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one?
The IUPAC name of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one (CID 58586240) is 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one?
The canonical SMILES for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(CCN3CCC(O)CC3)cc21.
What is the InChIKey of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one?
The InChIKey is REYHRDFWKQLMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)15-11-12(3-4-14(15)16(20)21-17)5-8-18-9-6-13(19)7-10-18/h3-4,11,13,19H,5-10H2,1-2H3.
What are the key properties of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one?
5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 58586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).