4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid

C10H17NO3 — CID 80720447

IUPAC4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CC2CCC1O2
InChIInChI=1S/C10H17NO3/c12-10(13)2-1-5-11-8-6-7-3-4-9(8)14-7/h7-9,11H,1-6H2,(H,12,13)
InChIKeyBFFIWFFFFRVAEV-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.76
Rot. Bonds5

About 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid

4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (PubChem CID 80720447) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
PubChem CID80720447
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CC2CCC1O2
InChIInChI=1S/C10H17NO3/c12-10(13)2-1-5-11-8-6-7-3-4-9(8)14-7/h7-9,11H,1-6H2,(H,12,13)
InChIKeyBFFIWFFFFRVAEV-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.76
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 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The IUPAC name of 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (CID 80720447) is 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is O=C(O)CCCNC1CC2CCC1O2.
What is the InChIKey of 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The InChIKey is BFFIWFFFFRVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-10(13)2-1-5-11-8-6-7-3-4-9(8)14-7/h7-9,11H,1-6H2,(H,12,13).
What are the key properties of 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is sourced from PubChem (CID 80720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).