1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

C13H22N4O2 — CID 124594068

IUPAC1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C13H22N4O2/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(14)7-17/h11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyJNFYLCRNEWRMER-NSHDSACASA-N
MW266.34 g/mol
LogP0.37
Rot. Bonds3

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

1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (PubChem CID 124594068) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
PubChem CID124594068
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@H](N)C1
InChIInChI=1S/C13H22N4O2/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(14)7-17/h11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyJNFYLCRNEWRMER-NSHDSACASA-N
XLogP0.37
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 125135182
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119633730
1-[3-[(2-methylphenyl)methyl]azetidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 75426207
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124697019
(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
1-(3-aminopiperidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 119378361
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684130

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (CID 124594068) is 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.
What is the SMILES notation for 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The canonical SMILES for 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@H](N)C1.
What is the InChIKey of 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The InChIKey is JNFYLCRNEWRMER-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(14)7-17/h11H,4-8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone has a molecular weight of 266.34 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is sourced from PubChem (CID 124594068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).