4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid

C12H21NO4 — CID 129323090

IUPAC4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCCOC[C@@H]1CCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-17-9-10-5-3-4-8-13(10)11(14)6-7-12(15)16/h10H,2-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyQAPUGDKZOMMXES-JTQLQIEISA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds6

About 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid

4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 129323090) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID129323090
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCCOC[C@@H]1CCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-17-9-10-5-3-4-8-13(10)11(14)6-7-12(15)16/h10H,2-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyQAPUGDKZOMMXES-JTQLQIEISA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2S)-2-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129323138
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
CID 156738231
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
3-[(2R)-2-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129323089
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
CID 102402490
2-(1-butanoylpiperidin-2-yl)acetic acid
CID 61010375
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295
4-[4-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 121201395

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid (CID 129323090) is 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid is CCOC[C@@H]1CCCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is QAPUGDKZOMMXES-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-17-9-10-5-3-4-8-13(10)11(14)6-7-12(15)16/h10H,2-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129323090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).