1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C13H22N4O2 — CID 56872537

IUPAC1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCO[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@H]1N
InChIInChI=1S/C13H22N4O2/c1-19-12-9-17(6-5-11(12)14)13(18)4-2-3-10-7-15-16-8-10/h7-8,11-12H,2-6,9,14H2,1H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyMHUIBDFPGPBTPL-NEPJUHHUSA-N
MW266.34 g/mol
LogP0.31
Rot. Bonds5

About 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56872537) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56872537
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCO[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@H]1N
InChIInChI=1S/C13H22N4O2/c1-19-12-9-17(6-5-11(12)14)13(18)4-2-3-10-7-15-16-8-10/h7-8,11-12H,2-6,9,14H2,1H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyMHUIBDFPGPBTPL-NEPJUHHUSA-N
XLogP0.31
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 72865859
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate
CID 156584718
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
CID 110078019
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56861948
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 133132019
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56912996

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56872537) is 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CO[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@H]1N.
What is the InChIKey of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is MHUIBDFPGPBTPL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-19-12-9-17(6-5-11(12)14)13(18)4-2-3-10-7-15-16-8-10/h7-8,11-12H,2-6,9,14H2,1H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).