[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C20H24N2O4 — CID 110147158

IUPAC[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESC[C@]1(O)CN(C(=O)c2noc3c2CCCC3)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(24)13-22(12-11-17(20)25-14-7-3-2-4-8-14)19(23)18-15-9-5-6-10-16(15)26-21-18/h2-4,7-8,17,24H,5-6,9-13H2,1H3/t17-,20-/m0/s1
InChIKeyPLELGFUMDQSPPP-PXNSSMCTSA-N
MW356.42 g/mol
LogP2.60
Rot. Bonds3

About [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 110147158) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID110147158
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESC[C@]1(O)CN(C(=O)c2noc3c2CCCC3)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(24)13-22(12-11-17(20)25-14-7-3-2-4-8-14)19(23)18-15-9-5-6-10-16(15)26-21-18/h2-4,7-8,17,24H,5-6,9-13H2,1H3/t17-,20-/m0/s1
InChIKeyPLELGFUMDQSPPP-PXNSSMCTSA-N
XLogP2.60
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
[5-(4-fluorophenyl)furan-2-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164757
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146823
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164799
(3-pyridin-4-yloxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122255893
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 45245379
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 110147158) is [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is C[C@]1(O)CN(C(=O)c2noc3c2CCCC3)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is PLELGFUMDQSPPP-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(24)13-22(12-11-17(20)25-14-7-3-2-4-8-14)19(23)18-15-9-5-6-10-16(15)26-21-18/h2-4,7-8,17,24H,5-6,9-13H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 110147158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).