butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate

C13H23NO3 — CID 79119526

IUPACbutyl 2-[methyl-(4-oxocyclohexyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-3-4-9-17-13(16)10-14(2)11-5-7-12(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyDMZHKMZSUITKGH-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.77
Rot. Bonds6

About butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate

butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate (PubChem CID 79119526) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[methyl-(4-oxocyclohexyl)amino]acetate
PubChem CID79119526
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namebutyl 2-[methyl-(4-oxocyclohexyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-3-4-9-17-13(16)10-14(2)11-5-7-12(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyDMZHKMZSUITKGH-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[methyl-(4-methylcyclohexyl)amino]acetate
CID 54940545
butyl 2-[acetyl(cyclohexyl)amino]acetate
CID 57021801
4-[decyl(methyl)amino]cyclohexan-1-one
CID 79120098
butyl 2-[methyl-(2-methyloxolan-3-yl)amino]acetate
CID 82739857
butyl 2-(dimethylamino)acetate;methane
CID 157088664
N-carbamoyl-2-[methyl-(4-oxocyclohexyl)amino]acetamide
CID 79120015
octyl 2-[cyclopentanecarbonyl(methyl)amino]acetate
CID 91692144
methyl 2-[(2-butoxy-2-oxoethyl)-methylamino]acetate
CID 60697821
4-[methyl(2-propoxyethyl)amino]cyclohexan-1-one
CID 106452882
heptyl 2-[cyclopropanecarbonyl(methyl)amino]acetate
CID 91704966
butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
CID 57064221
ethyl 2-[(4-aminocyclohexyl)-methylamino]acetate
CID 79121417

Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate?
The IUPAC name of butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate (CID 79119526) is butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate.
What is the SMILES notation for butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate?
The canonical SMILES for butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate is CCCCOC(=O)CN(C)C1CCC(=O)CC1.
What is the InChIKey of butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate?
The InChIKey is DMZHKMZSUITKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-4-9-17-13(16)10-14(2)11-5-7-12(15)8-6-11/h11H,3-10H2,1-2H3.
What are the key properties of butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate?
butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate has a molecular weight of 241.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-(4-oxocyclohexyl)amino]acetate is sourced from PubChem (CID 79119526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).