3-(azepan-1-yl)oxolane-3-carboxylic acid

C11H19NO3 — CID 63333325

IUPAC3-(azepan-1-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCCCCC2)CCOC1
InChIInChI=1S/C11H19NO3/c13-10(14)11(5-8-15-9-11)12-6-3-1-2-4-7-12/h1-9H2,(H,13,14)
InChIKeyNZSAJDHJWYIFRE-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.11
Rot. Bonds2

About 3-(azepan-1-yl)oxolane-3-carboxylic acid

3-(azepan-1-yl)oxolane-3-carboxylic acid (PubChem CID 63333325) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(azepan-1-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)oxolane-3-carboxylic acid
PubChem CID63333325
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-(azepan-1-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCCCCC2)CCOC1
InChIInChI=1S/C11H19NO3/c13-10(14)11(5-8-15-9-11)12-6-3-1-2-4-7-12/h1-9H2,(H,13,14)
InChIKeyNZSAJDHJWYIFRE-UHFFFAOYSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)oxolane-3-carboxylic acid (CID 63333325) is 3-(azepan-1-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)oxolane-3-carboxylic acid is O=C(O)C1(N2CCCCCC2)CCOC1.
What is the InChIKey of 3-(azepan-1-yl)oxolane-3-carboxylic acid?
The InChIKey is NZSAJDHJWYIFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-10(14)11(5-8-15-9-11)12-6-3-1-2-4-7-12/h1-9H2,(H,13,14).
What are the key properties of 3-(azepan-1-yl)oxolane-3-carboxylic acid?
3-(azepan-1-yl)oxolane-3-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 63333325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).