3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid

C13H20N2O3 — CID 115086271

IUPAC3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESCN1CCCCC1Cc1ncc(CCC(=O)O)o1
InChIInChI=1S/C13H20N2O3/c1-15-7-3-2-4-10(15)8-12-14-9-11(18-12)5-6-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyJRCMUAYMIMMSNW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.72
Rot. Bonds5

About 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115086271) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID115086271
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESCN1CCCCC1Cc1ncc(CCC(=O)O)o1
InChIInChI=1S/C13H20N2O3/c1-15-7-3-2-4-10(15)8-12-14-9-11(18-12)5-6-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyJRCMUAYMIMMSNW-UHFFFAOYSA-N
XLogP1.72
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086113
2-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]acetaldehyde
CID 115086163
1-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazol-5-yl]propan-2-ol
CID 115085991
1-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115086123
2-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 115091039
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
3-(5-propyl-1,3-oxazol-2-yl)propanoic acid
CID 115016405
3-[2-[(1-ethylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115086252
3-(5-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 84653363
1-[2-[(1-ethylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]ethanone
CID 115086140
3-(5-cycloheptyl-1,3-oxazol-2-yl)propanoic acid
CID 115042041
3-[5-(fluoromethyl)-1,3-oxazol-2-yl]propanoic acid
CID 84766366

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid (CID 115086271) is 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid is CN1CCCCC1Cc1ncc(CCC(=O)O)o1.
What is the InChIKey of 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is JRCMUAYMIMMSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15-7-3-2-4-10(15)8-12-14-9-11(18-12)5-6-13(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115086271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).