6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid

C12H21NO3 — CID 80720441

IUPAC6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid
SMILESO=C(O)CCCCCNC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c14-12(15)4-2-1-3-7-13-10-8-9-5-6-11(10)16-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyZPRFRGADUTXWLD-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.54
Rot. Bonds7

About 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid

6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid (PubChem CID 80720441) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid
PubChem CID80720441
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid
SMILESO=C(O)CCCCCNC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c14-12(15)4-2-1-3-7-13-10-8-9-5-6-11(10)16-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyZPRFRGADUTXWLD-UHFFFAOYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid?
The IUPAC name of 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid (CID 80720441) is 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid is O=C(O)CCCCCNC1CC2CCC1O2.
What is the InChIKey of 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid?
The InChIKey is ZPRFRGADUTXWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-12(15)4-2-1-3-7-13-10-8-9-5-6-11(10)16-9/h9-11,13H,1-8H2,(H,14,15).
What are the key properties of 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid?
6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid is sourced from PubChem (CID 80720441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).