3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid

C16H25N3O4 — CID 124697024

IUPAC3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H25N3O4/c1-11-16(12(2)18(3)17-11)23-10-14(20)19-8-4-5-13(9-19)6-7-15(21)22/h13H,4-10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXMMLOWAQVDZMNM-ZDUSSCGKSA-N
MW323.39 g/mol
LogP1.52
Rot. Bonds6

About 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid (PubChem CID 124697024) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
PubChem CID124697024
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H25N3O4/c1-11-16(12(2)18(3)17-11)23-10-14(20)19-8-4-5-13(9-19)6-7-15(21)22/h13H,4-10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXMMLOWAQVDZMNM-ZDUSSCGKSA-N
XLogP1.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.52
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-aminopiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119380697
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
(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
1-[3-[(2-methylphenyl)methyl]azetidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 75426207
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119633730
3-[(3S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidin-3-yl]propanoic acid
CID 124700452
3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid
CID 120536688
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124697019
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid (CID 124697024) is 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid is Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid?
The InChIKey is XMMLOWAQVDZMNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-16(12(2)18(3)17-11)23-10-14(20)19-8-4-5-13(9-19)6-7-15(21)22/h13H,4-10H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124697024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).