1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid

C14H25NO3 — CID 65069518

IUPAC1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid
SMILESCC1(C)CC(N2CCCCCC2C(=O)O)CCO1
InChIInChI=1S/C14H25NO3/c1-14(2)10-11(7-9-18-14)15-8-5-3-4-6-12(15)13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyODAXPGIPUFDYEG-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.27
Rot. Bonds2

About 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid

1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid (PubChem CID 65069518) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid
PubChem CID65069518
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid
SMILESCC1(C)CC(N2CCCCCC2C(=O)O)CCO1
InChIInChI=1S/C14H25NO3/c1-14(2)10-11(7-9-18-14)15-8-5-3-4-6-12(15)13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyODAXPGIPUFDYEG-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid (CID 65069518) is 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid is CC1(C)CC(N2CCCCCC2C(=O)O)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid?
The InChIKey is ODAXPGIPUFDYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2)10-11(7-9-18-14)15-8-5-3-4-6-12(15)13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid?
1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 65069518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).