1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H25NO6 — CID 67294321

IUPAC1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(OC(=O)C(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H25NO6/c1-9(2)12(17)21-10(3)22-13(18)11(16)15(14(19)20)7-5-4-6-8-15/h9-11H,4-8,16H2,1-3H3,(H,19,20)
InChIKeyTVKKLBHXYMMJHN-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.44
Rot. Bonds6

About 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 67294321) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID67294321
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(OC(=O)C(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H25NO6/c1-9(2)12(17)21-10(3)22-13(18)11(16)15(14(19)20)7-5-4-6-8-15/h9-11H,4-8,16H2,1-3H3,(H,19,20)
InChIKeyTVKKLBHXYMMJHN-UHFFFAOYSA-N
XLogP1.44
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-4-{[1-(2-Methylpropanoyloxy)ethoxycarbonyl]-aminomethyl}-Cyclohexanecarboxylic Acid
CID 16006140
4-[1-Amino-2-[1-(2-methylpropanoyloxy)propoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006141
4-[1-Amino-2-(2-methyl-1-pentanoyloxypropoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006238
4-[1-Amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006240
4-[1-Amino-2-[1-(3-methylbutanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006242
4-[1-Amino-2-(1-butanoyloxybutoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006344
4-[1-Amino-2-[1-(2-methylpropanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006345
4-[1-Amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006346
4-[1-Amino-2-[1-(2,2-dimethylpropanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006347
4-[1-Amino-2-oxo-2-(1-propanoyloxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 16006349
4-[1-Amino-2-(1-butanoyloxypropoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006448
4-[1-Amino-2-[1-(2,2-dimethylpropanoyloxy)propoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 16006449

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 67294321) is 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(OC(=O)C(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is TVKKLBHXYMMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-9(2)12(17)21-10(3)22-13(18)11(16)15(14(19)20)7-5-4-6-8-15/h9-11H,4-8,16H2,1-3H3,(H,19,20).
What are the key properties of 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67294321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).