methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate

C12H18N2O3 — CID 95453797

IUPACmethyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-17-11(16)6-5-10(15)14-12(9-13)7-3-2-4-8-12/h2-8H2,1H3,(H,14,15)
InChIKeyMLXMYMLYTCKESI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.28
Rot. Bonds4

About methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate

methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate (PubChem CID 95453797) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
PubChem CID95453797
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-17-11(16)6-5-10(15)14-12(9-13)7-3-2-4-8-12/h2-8H2,1H3,(H,14,15)
InChIKeyMLXMYMLYTCKESI-UHFFFAOYSA-N
XLogP1.28
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
N-(1-cyanocyclooctyl)-4-methoxybutanamide
CID 112731248
methyl 2-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]acetate
CID 60660513
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
N-(1-cyanocyclooctyl)octanamide
CID 60968683
N-(1-cyanocyclopentyl)propanamide
CID 55029198
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate
CID 75445087
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate (CID 95453797) is methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate?
The InChIKey is MLXMYMLYTCKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-17-11(16)6-5-10(15)14-12(9-13)7-3-2-4-8-12/h2-8H2,1H3,(H,14,15).
What are the key properties of methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate?
methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 95453797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).