3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid

C13H23NO3 — CID 103968332

IUPAC3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
SMILESCC1(C)CC(NC(=O)CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-12(2)6-9(7-13(3,4)8-12)14-10(15)5-11(16)17/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWRISLVORAZQFAO-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds3

About 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid

3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid (PubChem CID 103968332) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
PubChem CID103968332
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
SMILESCC1(C)CC(NC(=O)CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-12(2)6-9(7-13(3,4)8-12)14-10(15)5-11(16)17/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWRISLVORAZQFAO-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
CID 107034267
5-amino-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 113359655
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
2-amino-N-[2-oxo-2-[(3,3,5,5-tetramethylcyclohexyl)amino]ethyl]acetamide
CID 103966642
2-(propylamino)-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 113359647
N-cyclopropyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]acetamide
CID 112681962
3-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103966622
3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 112681935
3-amino-4,4-dimethyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103966637
2-pyrrolidin-3-yl-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 103966571
2-(2-aminocyclohexyl)-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 103968408
N-(3,3-dimethylcyclobutyl)-2-(methylamino)acetamide
CID 131025424

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid (CID 103968332) is 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid is CC1(C)CC(NC(=O)CC(=O)O)CC(C)(C)C1.
What is the InChIKey of 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid?
The InChIKey is WRISLVORAZQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2)6-9(7-13(3,4)8-12)14-10(15)5-11(16)17/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid?
3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 103968332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).