potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate

C16H20KNO5 — CID 139744578

IUPACpotassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate
SMILESCOc1ccc(OC(=O)C2CCC(CN)CC2)cc1C(=O)[O-].[K+]
InChIInChI=1S/C16H21NO5.K/c1-21-14-7-6-12(8-13(14)15(18)19)22-16(20)11-4-2-10(9-17)3-5-11;/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHMSOEOPVJGFQFR-UHFFFAOYSA-M
MW345.44 g/mol
LogP-2.27
Rot. Bonds5

About potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate

potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate (PubChem CID 139744578) has the molecular formula C16H20KNO5 and a molecular weight of 345.44 g/mol. Its IUPAC name is potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate.

Molecular Properties

Compound Namepotassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate
PubChem CID139744578
Molecular FormulaC16H20KNO5
Molecular Weight345.44 g/mol
Exact Mass345.10
IUPAC Namepotassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate
SMILESCOc1ccc(OC(=O)C2CCC(CN)CC2)cc1C(=O)[O-].[K+]
InChIInChI=1S/C16H21NO5.K/c1-21-14-7-6-12(8-13(14)15(18)19)22-16(20)11-4-2-10(9-17)3-5-11;/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHMSOEOPVJGFQFR-UHFFFAOYSA-M
XLogP-2.27
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate?
The IUPAC name of potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate (CID 139744578) is potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate.
What is the SMILES notation for potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate?
The canonical SMILES for potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate is COc1ccc(OC(=O)C2CCC(CN)CC2)cc1C(=O)[O-].[K+].
What is the InChIKey of potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate?
The InChIKey is HMSOEOPVJGFQFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5.K/c1-21-14-7-6-12(8-13(14)15(18)19)22-16(20)11-4-2-10(9-17)3-5-11;/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate?
potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate has a molecular weight of 345.44 g/mol, XLogP of -2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate is sourced from PubChem (CID 139744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).