4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid

C13H23NO3 — CID 54907859

IUPAC4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
SMILESCCC1CCC(N(C)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyUQCUVVDFGMSSCM-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds5

About 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid

4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid (PubChem CID 54907859) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
PubChem CID54907859
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
SMILESCCC1CCC(N(C)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyUQCUVVDFGMSSCM-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopropyl(methyl)amino]-4-oxobutanoic acid
CID 43264711
4-[cyclobutyl(methyl)amino]-4-oxobutanoic acid
CID 115909710
3-amino-N-(4-ethylcyclohexyl)-N-methylpropanamide
CID 61028395
N-(4-ethylcyclohexyl)-4-hydroxy-N-methylpentanamide
CID 79191579
4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
CID 43578327
1-(4-ethylcyclohexyl)-1-methylurea
CID 61449062
3-[(4-ethylcyclohexyl)-methylamino]butanoic acid
CID 61449261
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897738
2-[4-[methyl(4-methylpentanoyl)amino]cyclohexyl]acetic acid
CID 116817200
N-(4-ethylcyclohexyl)-N-methyl-2-(prop-2-enylamino)acetamide
CID 79278136
4-[cyclopropyl(propyl)amino]-4-oxobutanoic acid
CID 43270140
N-(4-ethylcyclohexyl)-N-methyl-2-piperidin-3-ylacetamide
CID 62689864

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid (CID 54907859) is 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid is CCC1CCC(N(C)C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The InChIKey is UQCUVVDFGMSSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54907859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).