[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

C19H22N2O6 — CID 50957972

IUPAC[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCOCc1c(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)noc1C
InChIInChI=1S/C19H22N2O6/c1-11-14(9-24-2)18(20-27-11)19(23)21-6-5-13(15(22)8-21)12-3-4-16-17(7-12)26-10-25-16/h3-4,7,13,15,22H,5-6,8-10H2,1-2H3/t13-,15+/m0/s1
InChIKeyCXYMYXOUCHWSPH-DZGCQCFKSA-N
MW374.39 g/mol
LogP1.85
Rot. Bonds4

About [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 50957972) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID50957972
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCOCc1c(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)noc1C
InChIInChI=1S/C19H22N2O6/c1-11-14(9-24-2)18(20-27-11)19(23)21-6-5-13(15(22)8-21)12-3-4-16-17(7-12)26-10-25-16/h3-4,7,13,15,22H,5-6,8-10H2,1-2H3/t13-,15+/m0/s1
InChIKeyCXYMYXOUCHWSPH-DZGCQCFKSA-N
XLogP1.85
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
CID 50965042
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
[2-(3-aminopyrazin-2-yl)morpholin-4-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 110119170
[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133121327
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
2-[(2R)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]morpholin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 137145708

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (CID 50957972) is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is COCc1c(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)noc1C.
What is the InChIKey of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is CXYMYXOUCHWSPH-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-14(9-24-2)18(20-27-11)19(23)21-6-5-13(15(22)8-21)12-3-4-16-17(7-12)26-10-25-16/h3-4,7,13,15,22H,5-6,8-10H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 374.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 50957972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).