3-(4-azaniumylcyclohexyl)propanoate

C9H17NO2 — CID 40530841

IUPAC3-(4-azaniumylcyclohexyl)propanoate
SMILES[NH3+]C1CCC(CCC(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h7-8H,1-6,10H2,(H,11,12)
InChIKeyJXIHVPNANCPWDE-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.68
Rot. Bonds3

About 3-(4-azaniumylcyclohexyl)propanoate

3-(4-azaniumylcyclohexyl)propanoate (PubChem CID 40530841) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(4-azaniumylcyclohexyl)propanoate.

Molecular Properties

Compound Name3-(4-azaniumylcyclohexyl)propanoate
PubChem CID40530841
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(4-azaniumylcyclohexyl)propanoate
SMILES[NH3+]C1CCC(CCC(=O)[O-])CC1
InChIInChI=1S/C9H17NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h7-8H,1-6,10H2,(H,11,12)
InChIKeyJXIHVPNANCPWDE-UHFFFAOYSA-N
XLogP-0.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 3-cyclopentylpropanoate
CID 162201470
copper;3-(4-ethylcyclohexyl)propanoate;3-(3-ethylcyclopentyl)propanoate
CID 71586776
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-cyclopropylpropanethioic S-acid
CID 57066246
3-cyclopropylpropanamide
CID 53414720
4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
sodium 5-cyclohexylpentanoate
CID 101013497
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
4-cyclohexylbutanoate;oxalic acid
CID 91198160
cyclohexylazanium;carbonate
CID 15793122

Frequently Asked Questions

What is the IUPAC name of 3-(4-azaniumylcyclohexyl)propanoate?
The IUPAC name of 3-(4-azaniumylcyclohexyl)propanoate (CID 40530841) is 3-(4-azaniumylcyclohexyl)propanoate.
What is the SMILES notation for 3-(4-azaniumylcyclohexyl)propanoate?
The canonical SMILES for 3-(4-azaniumylcyclohexyl)propanoate is [NH3+]C1CCC(CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-azaniumylcyclohexyl)propanoate?
The InChIKey is JXIHVPNANCPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h7-8H,1-6,10H2,(H,11,12).
What are the key properties of 3-(4-azaniumylcyclohexyl)propanoate?
3-(4-azaniumylcyclohexyl)propanoate has a molecular weight of 171.24 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azaniumylcyclohexyl)propanoate is sourced from PubChem (CID 40530841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).