3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid

C15H27NO2 — CID 146077097

IUPAC3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid
SMILESCC(C)CCCCN1CC2CC1(CCC(=O)O)C2
InChIInChI=1S/C15H27NO2/c1-12(2)5-3-4-8-16-11-13-9-15(16,10-13)7-6-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyGWVYYJYNVFCDKD-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.14
Rot. Bonds8

About 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid

3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid (PubChem CID 146077097) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid
PubChem CID146077097
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid
SMILESCC(C)CCCCN1CC2CC1(CCC(=O)O)C2
InChIInChI=1S/C15H27NO2/c1-12(2)5-3-4-8-16-11-13-9-15(16,10-13)7-6-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyGWVYYJYNVFCDKD-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid?
The IUPAC name of 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid (CID 146077097) is 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid is CC(C)CCCCN1CC2CC1(CCC(=O)O)C2.
What is the InChIKey of 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid?
The InChIKey is GWVYYJYNVFCDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(2)5-3-4-8-16-11-13-9-15(16,10-13)7-6-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid?
3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid has a molecular weight of 253.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylhexyl)-2-azabicyclo[2.1.1]hexan-1-yl]propanoic acid is sourced from PubChem (CID 146077097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).