1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

C18H17NO6 — CID 50983950

IUPAC1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1)c1ccco1
InChIInChI=1S/C18H17NO6/c20-13-9-19(18(22)17(21)15-2-1-7-23-15)6-5-12(13)11-3-4-14-16(8-11)25-10-24-14/h1-4,7-8,12-13,20H,5-6,9-10H2/t12-,13+/m0/s1
InChIKeyVLYWBHIGZCEFID-QWHCGFSZSA-N
MW343.34 g/mol
LogP1.57
Rot. Bonds3

About 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (PubChem CID 50983950) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
PubChem CID50983950
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1)c1ccco1
InChIInChI=1S/C18H17NO6/c20-13-9-19(18(22)17(21)15-2-1-7-23-15)6-5-12(13)11-3-4-14-16(8-11)25-10-24-14/h1-4,7-8,12-13,20H,5-6,9-10H2/t12-,13+/m0/s1
InChIKeyVLYWBHIGZCEFID-QWHCGFSZSA-N
XLogP1.57
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 72936215
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
CID 50965232
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (CID 50983950) is 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is O=C(C(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1)c1ccco1.
What is the InChIKey of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The InChIKey is VLYWBHIGZCEFID-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H17NO6/c20-13-9-19(18(22)17(21)15-2-1-7-23-15)6-5-12(13)11-3-4-14-16(8-11)25-10-24-14/h1-4,7-8,12-13,20H,5-6,9-10H2/t12-,13+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione has a molecular weight of 343.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is sourced from PubChem (CID 50983950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).