2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid

C13H23NO3 — CID 82820923

IUPAC2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
SMILESCC1CCC(CNC(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-4-6-10(7-5-9)8-14-11(15)13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIRHBLXSJRJFEBU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.04
Rot. Bonds4

About 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid

2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid (PubChem CID 82820923) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
PubChem CID82820923
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
SMILESCC1CCC(CNC(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-4-6-10(7-5-9)8-14-11(15)13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIRHBLXSJRJFEBU-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid (CID 82820923) is 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid is CC1CCC(CNC(=O)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid?
The InChIKey is IRHBLXSJRJFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-4-6-10(7-5-9)8-14-11(15)13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82820923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).