2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid

C13H25NO3 — CID 55146525

IUPAC2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid
SMILESCOCCCN(C)C1CCCCCC1C(=O)O
InChIInChI=1S/C13H25NO3/c1-14(9-6-10-17-2)12-8-5-3-4-7-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyQBBONQZNRIYXQA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds6

About 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid

2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 55146525) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid
PubChem CID55146525
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid
SMILESCOCCCN(C)C1CCCCCC1C(=O)O
InChIInChI=1S/C13H25NO3/c1-14(9-6-10-17-2)12-8-5-3-4-7-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyQBBONQZNRIYXQA-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid (CID 55146525) is 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid is COCCCN(C)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is QBBONQZNRIYXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-14(9-6-10-17-2)12-8-5-3-4-7-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid?
2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 55146525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).