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

C16H27N3O2 — CID 83199001

IUPAC2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1nn(C)c(C)c1CN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H27N3O2/c1-11-14(12(2)18(5)17-11)10-19-8-6-7-13(9-19)16(3,4)15(20)21/h13H,6-10H2,1-5H3,(H,20,21)
InChIKeyUHPMNAPBVFNGHA-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.36
Rot. Bonds4

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

2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 83199001) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
PubChem CID83199001
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1nn(C)c(C)c1CN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H27N3O2/c1-11-14(12(2)18(5)17-11)10-19-8-6-7-13(9-19)16(3,4)15(20)21/h13H,6-10H2,1-5H3,(H,20,21)
InChIKeyUHPMNAPBVFNGHA-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 129488572
ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42574885
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
ethyl 1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 25247693
[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 19623272
N-cyclopropyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-amine
CID 79238625
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123110
(2S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 28844021
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199311
2-methyl-2-[1-(1,2-oxazol-4-ylmethyl)piperidin-3-yl]propanoic acid
CID 83197303
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid (CID 83199001) is 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid is Cc1nn(C)c(C)c1CN1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is UHPMNAPBVFNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-14(12(2)18(5)17-11)10-19-8-6-7-13(9-19)16(3,4)15(20)21/h13H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83199001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).