[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone

C19H23FN2O4 — CID 95206569

IUPAC[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCC[C@]1(CO)CCCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1
InChIInChI=1S/C19H23FN2O4/c1-2-19(13-23)7-4-8-22(12-19)18(24)16-10-26-17(21-16)11-25-15-6-3-5-14(20)9-15/h3,5-6,9-10,23H,2,4,7-8,11-13H2,1H3/t19-/m0/s1
InChIKeyCKWZPFCBFZXQBN-IBGZPJMESA-N
MW362.40 g/mol
LogP3.02
Rot. Bonds6

About [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone

[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 95206569) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
PubChem CID95206569
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCC[C@]1(CO)CCCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1
InChIInChI=1S/C19H23FN2O4/c1-2-19(13-23)7-4-8-22(12-19)18(24)16-10-26-17(21-16)11-25-15-6-3-5-14(20)9-15/h3,5-6,9-10,23H,2,4,7-8,11-13H2,1H3/t19-/m0/s1
InChIKeyCKWZPFCBFZXQBN-IBGZPJMESA-N
XLogP3.02
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56745012
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399
4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
CID 56747442
1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 56707588
N-ethyl-N-[(3R)-1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 95205357
[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3R)-3-ethyl-3-hydroxypiperidin-1-yl]methanone
CID 95209558
2-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 56746568
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 42591515
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56707470
N,N-diethyl-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26403838
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
CID 95189942
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42378645

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone (CID 95206569) is [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone is CC[C@]1(CO)CCCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1.
What is the InChIKey of [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is CKWZPFCBFZXQBN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-2-19(13-23)7-4-8-22(12-19)18(24)16-10-26-17(21-16)11-25-15-6-3-5-14(20)9-15/h3,5-6,9-10,23H,2,4,7-8,11-13H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 362.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 95206569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).