7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H25NO2 — CID 80558528

IUPAC7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC(C)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H25NO2/c1-3-4-5-6-10(2)15-11-7-8-13(15)12(9-11)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyRSOKPAZDXNEFTK-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.89
Rot. Bonds6

About 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 80558528) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID80558528
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC(C)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H25NO2/c1-3-4-5-6-10(2)15-11-7-8-13(15)12(9-11)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyRSOKPAZDXNEFTK-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.89
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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Related Compounds

7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
9-octan-2-yl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713835
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate
CID 174164420
1-octan-2-ylpyrrolidine-2-carboxylic acid
CID 65056476
7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103090473
7-(3-ethoxy-2-methylpropyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072635
8-methyl-2-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 115035151
1-(heptan-2-ylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106744100
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683

Frequently Asked Questions

What is the IUPAC name of 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 80558528) is 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCC(C)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RSOKPAZDXNEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-4-5-6-10(2)15-11-7-8-13(15)12(9-11)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 239.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 80558528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).