ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate

C17H34N2O2 — CID 79177873

IUPACethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate
SMILESCCNC(C)(CCCCN1CC(C)C(C)C1)C(=O)OCC
InChIInChI=1S/C17H34N2O2/c1-6-18-17(5,16(20)21-7-2)10-8-9-11-19-12-14(3)15(4)13-19/h14-15,18H,6-13H2,1-5H3
InChIKeyRAIMMKVBISEIOX-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.68
Rot. Bonds9

About ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate

ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate (PubChem CID 79177873) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate
PubChem CID79177873
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nameethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate
SMILESCCNC(C)(CCCCN1CC(C)C(C)C1)C(=O)OCC
InChIInChI=1S/C17H34N2O2/c1-6-18-17(5,16(20)21-7-2)10-8-9-11-19-12-14(3)15(4)13-19/h14-15,18H,6-13H2,1-5H3
InChIKeyRAIMMKVBISEIOX-UHFFFAOYSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoate
CID 103538059
ethyl 2-amino-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 79184776
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpentanoate
CID 63165725
ethyl 5-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(methylamino)pentanoate
CID 103538248
ethyl 3-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79184771
2-(ethylamino)-2-methyl-5-(3,4,5-trimethylpiperazin-1-yl)pentanoic acid
CID 114539447
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate
CID 66371370
ethyl 4-(2,4-dimethylpiperidin-1-yl)-2-(ethylamino)-2-methylbutanoate
CID 62329860
ethyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(ethylamino)-2-methylpropanoate
CID 115561599
methyl 2-(ethylamino)-6-(3-methoxypiperidin-1-yl)-2-methylhexanoate
CID 102966583
ethyl 3-(2,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylpropanoate
CID 114087381

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate?
The IUPAC name of ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate (CID 79177873) is ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate.
What is the SMILES notation for ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate?
The canonical SMILES for ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate is CCNC(C)(CCCCN1CC(C)C(C)C1)C(=O)OCC.
What is the InChIKey of ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate?
The InChIKey is RAIMMKVBISEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-6-18-17(5,16(20)21-7-2)10-8-9-11-19-12-14(3)15(4)13-19/h14-15,18H,6-13H2,1-5H3.
What are the key properties of ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate?
ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate has a molecular weight of 298.47 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate is sourced from PubChem (CID 79177873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).