1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid

C12H19NO6 — CID 107938324

IUPAC1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
SMILESCCCOCC(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H19NO6/c1-2-5-19-7-10(14)13-4-3-8(11(15)16)9(6-13)12(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVUYNYNMWJPQJQI-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.05
Rot. Bonds6

About 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid

1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid (PubChem CID 107938324) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
PubChem CID107938324
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
SMILESCCCOCC(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H19NO6/c1-2-5-19-7-10(14)13-4-3-8(11(15)16)9(6-13)12(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVUYNYNMWJPQJQI-UHFFFAOYSA-N
XLogP0.05
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid
CID 103790225
1-(4-ethyl-3-methylpiperazin-1-yl)-2-propoxyethanone
CID 103846848
1-[4-(ethylamino)piperidin-1-yl]-2-propoxyethanone
CID 107937213
1-(2-butoxyacetyl)piperidine-3-carboxylic acid
CID 119167446
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017

Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid (CID 107938324) is 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid is CCCOCC(=O)N1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is VUYNYNMWJPQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-2-5-19-7-10(14)13-4-3-8(11(15)16)9(6-13)12(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid?
1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 107938324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).