3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid

C13H23NO3 — CID 122065947

IUPAC3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCN(C(=O)C(C)C(=O)O)C1CCCCC1C
InChIInChI=1S/C13H23NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyLTQQIIQBPVEQPS-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.13
Rot. Bonds4

About 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid

3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065947) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID122065947
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCN(C(=O)C(C)C(=O)O)C1CCCCC1C
InChIInChI=1S/C13H23NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyLTQQIIQBPVEQPS-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-(2-methylcyclohexyl)urea
CID 174296150
1-ethyl-1-(2-methylcyclohexyl)urea;hydrochloride
CID 174296149
3-[cyclopropyl(2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897517
2-[ethyl-(2-methylcyclohexyl)amino]acetic acid
CID 65063082
1-[ethyl-(2-methylcyclohexyl)amino]ethanol
CID 89249210
N-cyclopentyl-N-ethyl-2-methylpropanamide
CID 60738891
trans-(1R,2R)-N,N-diethyl-2-methylcyclohexan-1-amine
CID 15852265
N-methyl-N-(2-methylcyclohexyl)propanamide
CID 60735521
3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897396
N-cyclohexyl-N-ethyl-2-methylsulfanylpropanamide
CID 78874136
2-amino-N-cyclopropyl-N-ethylpropanamide
CID 43264257
N-butan-2-yl-N,2-dimethylcyclopentan-1-amine
CID 130634772

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid (CID 122065947) is 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid is CCN(C(=O)C(C)C(=O)O)C1CCCCC1C.
What is the InChIKey of 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is LTQQIIQBPVEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-14(12(15)10(3)13(16)17)11-8-6-5-7-9(11)2/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).