1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C12H21NO5 — CID 70764061

IUPAC1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(CC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-18-7-3-5-12(11(16)17)4-2-6-13(9-12)8-10(14)15/h2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyZJACFFVVOJYGFK-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.66
Rot. Bonds7

About 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 70764061) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID70764061
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(CC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-18-7-3-5-12(11(16)17)4-2-6-13(9-12)8-10(14)15/h2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyZJACFFVVOJYGFK-UHFFFAOYSA-N
XLogP0.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 70764061) is 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(CC(=O)O)C1.
What is the InChIKey of 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is ZJACFFVVOJYGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-18-7-3-5-12(11(16)17)4-2-6-13(9-12)8-10(14)15/h2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70764061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).