ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate

C12H21NO3 — CID 18694888

IUPACethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)C1(C)CCCCC1
InChIInChI=1S/C12H21NO3/c1-3-16-11(15)9(10(13)14)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3,(H2,13,14)
InChIKeyLYYGOAXLQLPKPY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.62
Rot. Bonds4

About ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate

ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate (PubChem CID 18694888) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate
PubChem CID18694888
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)C1(C)CCCCC1
InChIInChI=1S/C12H21NO3/c1-3-16-11(15)9(10(13)14)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3,(H2,13,14)
InChIKeyLYYGOAXLQLPKPY-UHFFFAOYSA-N
XLogP1.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylcyclohexyl)propanedioic acid
CID 12673903
3-(1-methylcyclohexyl)pentane-2,4-dione
CID 21339007
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
CID 106828158
ethyl 2-fluoro-2-(1-hydroxycycloheptyl)acetate
CID 79366378
ethyl 2-[(1-aminocycloheptyl)methoxy]butanoate
CID 106940160
diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
CID 12709518
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
methyl (2S)-2-(1-methylcyclohexyl)-2-(propylcarbamoyloxy)acetate
CID 56931245
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
cyclohexane;diethyl 2-(methoxymethyl)propanedioate
CID 174682479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate (CID 18694888) is ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate is CCOC(=O)C(C(N)=O)C1(C)CCCCC1.
What is the InChIKey of ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate?
The InChIKey is LYYGOAXLQLPKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-16-11(15)9(10(13)14)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate?
ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate is sourced from PubChem (CID 18694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).