(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol

C17H20N2O4 — CID 50949951

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
SMILESCc1nc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)co1
InChIInChI=1S/C17H20N2O4/c1-11-18-13(9-21-11)7-19-5-4-14(15(20)8-19)12-2-3-16-17(6-12)23-10-22-16/h2-3,6,9,14-15,20H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1
InChIKeyNETKNOWXIHIMTP-LSDHHAIUSA-N
MW316.36 g/mol
LogP2.06
Rot. Bonds3

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol (PubChem CID 50949951) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
PubChem CID50949951
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
SMILESCc1nc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)co1
InChIInChI=1S/C17H20N2O4/c1-11-18-13(9-21-11)7-19-5-4-14(15(20)8-19)12-2-3-16-17(6-12)23-10-22-16/h2-3,6,9,14-15,20H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1
InChIKeyNETKNOWXIHIMTP-LSDHHAIUSA-N
XLogP2.06
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol with MolForge

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
(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)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076
4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 50973523
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50968231
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
(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)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
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-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
CID 50965042
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol (CID 50949951) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol is Cc1nc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)co1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol?
The InChIKey is NETKNOWXIHIMTP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-18-13(9-21-11)7-19-5-4-14(15(20)8-19)12-2-3-16-17(6-12)23-10-22-16/h2-3,6,9,14-15,20H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol has a molecular weight of 316.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50949951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).