2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid

C12H21NO4 — CID 103790225

IUPAC2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid
SMILESCCCOCC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-2-7-17-9-11(14)13-5-3-10(4-6-13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyLUOMALUXBMEXDU-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.13
Rot. Bonds6

About 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid

2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid (PubChem CID 103790225) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid
PubChem CID103790225
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid
SMILESCCCOCC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-2-7-17-9-11(14)13-5-3-10(4-6-13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyLUOMALUXBMEXDU-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
2-[1-[2-(2-aminoethoxy)acetyl]pyrrolidin-3-yl]acetic acid
CID 79478387
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
1-[4-(ethylamino)piperidin-1-yl]-2-propoxyethanone
CID 107937213
2-[1-(3-methoxypropanoyl)piperidin-4-yl]acetic acid
CID 79615303
1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
CID 107938324
2-[1-[2-(propylamino)acetyl]piperidin-4-yl]acetic acid
CID 79615592
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
2-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119163920
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-propoxyethanone
CID 103807741
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid (CID 103790225) is 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid is CCCOCC(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid?
The InChIKey is LUOMALUXBMEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-7-17-9-11(14)13-5-3-10(4-6-13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid?
2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 103790225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).