1-(2-butoxyacetyl)piperidine-3-carboxylic acid

C12H21NO4 — CID 119167446

IUPAC1-(2-butoxyacetyl)piperidine-3-carboxylic acid
SMILESCCCCOCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-2-3-7-17-9-11(14)13-6-4-5-10(8-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyLTGRJVSBEZOFSN-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.13
Rot. Bonds6

About 1-(2-butoxyacetyl)piperidine-3-carboxylic acid

1-(2-butoxyacetyl)piperidine-3-carboxylic acid (PubChem CID 119167446) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-(2-butoxyacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyacetyl)piperidine-3-carboxylic acid
PubChem CID119167446
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-(2-butoxyacetyl)piperidine-3-carboxylic acid
SMILESCCCCOCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-2-3-7-17-9-11(14)13-6-4-5-10(8-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyLTGRJVSBEZOFSN-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-[2-(2-methoxyethoxy)acetyl]piperidine-3-carboxylic acid
CID 43355934
(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidine-3-carboxylic acid
CID 81118783
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
2-butoxy-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489315
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
ethyl (3R)-1-(2-propoxyacetyl)piperidine-3-carboxylate
CID 103783648
4-(2-butoxyacetyl)morpholine-2-carboxylic acid
CID 119239275
1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
ethyl 1-[2-(2-hydroxyethoxy)acetyl]piperidine-3-carboxylate
CID 110678236
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-(5-methoxypentanoyl)piperidine-3-carboxylic acid
CID 119167281

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyacetyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-butoxyacetyl)piperidine-3-carboxylic acid (CID 119167446) is 1-(2-butoxyacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butoxyacetyl)piperidine-3-carboxylic acid is CCCCOCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-butoxyacetyl)piperidine-3-carboxylic acid?
The InChIKey is LTGRJVSBEZOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-7-17-9-11(14)13-6-4-5-10(8-13)12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(2-butoxyacetyl)piperidine-3-carboxylic acid?
1-(2-butoxyacetyl)piperidine-3-carboxylic 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 1-(2-butoxyacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119167446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).