1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

C18H25NO4 — CID 157012803

IUPAC1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cccc3c2COC3)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-2-7-18(12-20)11-19(8-6-16(18)21)17(22)14-5-3-4-13-9-23-10-15(13)14/h3-5,16,20-21H,2,6-12H2,1H3/t16-,18-/m0/s1
InChIKeyZHOURPBYSQGVAF-WMZOPIPTSA-N
MW319.40 g/mol
LogP1.70
Rot. Bonds4

About 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (PubChem CID 157012803) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
PubChem CID157012803
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cccc3c2COC3)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-2-7-18(12-20)11-19(8-6-16(18)21)17(22)14-5-3-4-13-9-23-10-15(13)14/h3-5,16,20-21H,2,6-12H2,1H3/t16-,18-/m0/s1
InChIKeyZHOURPBYSQGVAF-WMZOPIPTSA-N
XLogP1.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155508898
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155918250
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155495563
(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (CID 157012803) is 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.
What is the SMILES notation for 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The canonical SMILES for 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2cccc3c2COC3)CC[C@@H]1O.
What is the InChIKey of 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The InChIKey is ZHOURPBYSQGVAF-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-7-18(12-20)11-19(8-6-16(18)21)17(22)14-5-3-4-13-9-23-10-15(13)14/h3-5,16,20-21H,2,6-12H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone has a molecular weight of 319.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 157012803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).