ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate

C16H30N2O3 — CID 79627679

IUPACethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(N2CCOCC2(C)C)C1
InChIInChI=1S/C16H30N2O3/c1-5-21-14(19)16(17-4)8-6-7-13(11-16)18-9-10-20-12-15(18,2)3/h13,17H,5-12H2,1-4H3
InChIKeyVMRDKPCPVUNHGO-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.56
Rot. Bonds4

About ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate

ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79627679) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79627679
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(N2CCOCC2(C)C)C1
InChIInChI=1S/C16H30N2O3/c1-5-21-14(19)16(17-4)8-6-7-13(11-16)18-9-10-20-12-15(18,2)3/h13,17H,5-12H2,1-4H3
InChIKeyVMRDKPCPVUNHGO-UHFFFAOYSA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
ethyl 3-(2-ethylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79636182
ethyl 3-(2,6-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79626926
ethyl 1-(methylamino)-3-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79636107
ethyl 1-(methylamino)-3-(2-methylpiperidin-1-yl)cyclohexane-1-carboxylate
CID 79637035
ethyl 1-(methylamino)-3-pyrrolidin-1-ylcyclopentane-1-carboxylate
CID 79649541
ethyl 3-(3-methoxypiperidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 102966602
ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
CID 79634253
ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79638065
ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79641995
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(methylamino)-3-(4-propylpiperazin-1-yl)cyclopentane-1-carboxylate
CID 79645136

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate (CID 79627679) is ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(N2CCOCC2(C)C)C1.
What is the InChIKey of ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is VMRDKPCPVUNHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-21-14(19)16(17-4)8-6-7-13(11-16)18-9-10-20-12-15(18,2)3/h13,17H,5-12H2,1-4H3.
What are the key properties of ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate?
ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79627679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).