methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate

C13H20N2O4 — CID 114450847

IUPACmethyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(=O)NCCC#N)CC1
InChIInChI=1S/C13H20N2O4/c1-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-2-7-14/h10-11H,2-6,8-9H2,1H3,(H,15,16)
InChIKeyFLHWODLUIFFUMJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.76
Rot. Bonds6

About methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate

methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate (PubChem CID 114450847) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate
PubChem CID114450847
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(=O)NCCC#N)CC1
InChIInChI=1S/C13H20N2O4/c1-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-2-7-14/h10-11H,2-6,8-9H2,1H3,(H,15,16)
InChIKeyFLHWODLUIFFUMJ-UHFFFAOYSA-N
XLogP0.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
methyl 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]cyclohexane-1-carboxylate
CID 114450543
methyl 4-[2-(oxan-4-ylamino)-2-oxoethoxy]cyclohexane-1-carboxylate
CID 114450678
ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 34681202
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate
CID 114450506
2-cyclopentyloxy-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119503016
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
CID 114450718
N-(2-cyanoethyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]acetamide
CID 43401906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate (CID 114450847) is methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCC(=O)NCCC#N)CC1.
What is the InChIKey of methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate?
The InChIKey is FLHWODLUIFFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-2-7-14/h10-11H,2-6,8-9H2,1H3,(H,15,16).
What are the key properties of methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate?
methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-cyanoethylamino)-2-oxoethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 114450847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).