2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid

C14H26N2O2 — CID 81467227

IUPAC2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1CC(CC(=O)O)(N2CCCCCC2)CN1C
InChIInChI=1S/C14H26N2O2/c1-12-9-14(10-13(17)18,11-15(12)2)16-7-5-3-4-6-8-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyICNADJBDYKBZPF-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.80
Rot. Bonds3

About 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid

2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 81467227) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID81467227
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1CC(CC(=O)O)(N2CCCCCC2)CN1C
InChIInChI=1S/C14H26N2O2/c1-12-9-14(10-13(17)18,11-15(12)2)16-7-5-3-4-6-8-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyICNADJBDYKBZPF-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid (CID 81467227) is 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid is CC1CC(CC(=O)O)(N2CCCCCC2)CN1C.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is ICNADJBDYKBZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12-9-14(10-13(17)18,11-15(12)2)16-7-5-3-4-6-8-16/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 254.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 81467227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).