1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

C15H26N4O2 — CID 125135182

IUPAC1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C15H26N4O2/c1-10(16)13-6-5-7-19(8-13)14(20)9-21-15-11(2)17-18(4)12(15)3/h10,13H,5-9,16H2,1-4H3/t10-,13+/m1/s1
InChIKeyAOQWCKFXIRHPJK-MFKMUULPSA-N
MW294.40 g/mol
LogP1.00
Rot. Bonds4

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (PubChem CID 125135182) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
PubChem CID125135182
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C15H26N4O2/c1-10(16)13-6-5-7-19(8-13)14(20)9-21-15-11(2)17-18(4)12(15)3/h10,13H,5-9,16H2,1-4H3/t10-,13+/m1/s1
InChIKeyAOQWCKFXIRHPJK-MFKMUULPSA-N
XLogP1.00
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124594068
1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
1-(3-aminopiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119380697
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
CID 124697024
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119633730
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(cyclopropylmethoxy)ethanone
CID 124889456
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
CID 119593611
1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 71853351
(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
[3-(1-aminoethyl)piperidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119594000
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103807110

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (CID 125135182) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.
What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]([C@@H](C)N)C1.
What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The InChIKey is AOQWCKFXIRHPJK-MFKMUULPSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-10(16)13-6-5-7-19(8-13)14(20)9-21-15-11(2)17-18(4)12(15)3/h10,13H,5-9,16H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone has a molecular weight of 294.40 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is sourced from PubChem (CID 125135182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).