4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid

C15H27NO3 — CID 43437417

IUPAC4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-4-15(5-2,14(18)19)11-13(17)16(3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyGESJRQREJVGFIU-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.06
Rot. Bonds6

About 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid

4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 43437417) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID43437417
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-4-15(5-2,14(18)19)11-13(17)16(3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyGESJRQREJVGFIU-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
2-[2-(Cyclohexylamino)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 135054940
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60949422
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 61605781
2,2-Diethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobutanoic acid
CID 65535591
4-[2,2-Difluoroethyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 116314335
4-(4-(Fluoromethyl)-4-methylpiperidin-1-yl)-4-oxobutanoic acid
CID 121203166
1-Cyclohexyl-5-hydroxy-4,4,5-trimethylpyrrolidin-2-one
CID 3095705

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 43437417) is 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is GESJRQREJVGFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-15(5-2,14(18)19)11-13(17)16(3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 269.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 43437417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).