3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid

C13H23NO4 — CID 124683470

IUPAC3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
SMILESCCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-18-10(2)13(17)14-8-4-5-11(9-14)6-7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyVXXUTJHKPPMHOF-MNOVXSKESA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds6

About 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124683470) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
PubChem CID124683470
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
SMILESCCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-18-10(2)13(17)14-8-4-5-11(9-14)6-7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyVXXUTJHKPPMHOF-MNOVXSKESA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)piperidin-1-yl]-2-ethoxypropan-1-one;hydrochloride
CID 119465088
3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
CID 125149689
3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415000
3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
CID 79201596
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid
CID 124684075
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
CID 120689656
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid (CID 124683470) is 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid is CCO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is VXXUTJHKPPMHOF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-10(2)13(17)14-8-4-5-11(9-14)6-7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).