(4-aminooxan-3-yl) benzoate

C12H15NO3 — CID 68668779

IUPAC(4-aminooxan-3-yl) benzoate
SMILESNC1CCOCC1OC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11H,6-8,13H2
InChIKeySGUCETRXIZDNDX-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.96
Rot. Bonds2

About (4-aminooxan-3-yl) benzoate

(4-aminooxan-3-yl) benzoate (PubChem CID 68668779) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4-aminooxan-3-yl) benzoate.

Molecular Properties

Compound Name(4-aminooxan-3-yl) benzoate
PubChem CID68668779
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4-aminooxan-3-yl) benzoate
SMILESNC1CCOCC1OC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11H,6-8,13H2
InChIKeySGUCETRXIZDNDX-UHFFFAOYSA-N
XLogP0.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-3-yl) benzoate?
The IUPAC name of (4-aminooxan-3-yl) benzoate (CID 68668779) is (4-aminooxan-3-yl) benzoate.
What is the SMILES notation for (4-aminooxan-3-yl) benzoate?
The canonical SMILES for (4-aminooxan-3-yl) benzoate is NC1CCOCC1OC(=O)c1ccccc1.
What is the InChIKey of (4-aminooxan-3-yl) benzoate?
The InChIKey is SGUCETRXIZDNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-10-6-7-15-8-11(10)16-12(14)9-4-2-1-3-5-9/h1-5,10-11H,6-8,13H2.
What are the key properties of (4-aminooxan-3-yl) benzoate?
(4-aminooxan-3-yl) benzoate has a molecular weight of 221.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxan-3-yl) benzoate is sourced from PubChem (CID 68668779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).