ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate

C15H29NO2S — CID 63115258

IUPACethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CCCSC1CCCC1)C(=O)OCC
InChIInChI=1S/C15H29NO2S/c1-4-16-15(3,14(17)18-5-2)11-8-12-19-13-9-6-7-10-13/h13,16H,4-12H2,1-3H3
InChIKeyXZIXBTSVTZPNFJ-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.37
Rot. Bonds9

About ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate

ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate (PubChem CID 63115258) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
PubChem CID63115258
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Nameethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CCCSC1CCCC1)C(=O)OCC
InChIInChI=1S/C15H29NO2S/c1-4-16-15(3,14(17)18-5-2)11-8-12-19-13-9-6-7-10-13/h13,16H,4-12H2,1-3H3
InChIKeyXZIXBTSVTZPNFJ-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.37
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 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 5-[cyclobutylmethyl(ethyl)amino]-2-(ethylamino)-2-methylpentanoate
CID 107401030
ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
CID 79326458
3-cyclopentylsulfanyl-2-(ethylamino)-2-methylpropanamide
CID 63115926
ethyl 6-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)-2-methylhexanoate
CID 79177873
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486
ethyl 2-(cyclopentylamino)-2-methylpentanoate
CID 60997340
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2-(ethylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanoate
CID 103538059
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpentanoate
CID 63165725
ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate (CID 63115258) is ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CCCSC1CCCC1)C(=O)OCC.
What is the InChIKey of ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The InChIKey is XZIXBTSVTZPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-4-16-15(3,14(17)18-5-2)11-8-12-19-13-9-6-7-10-13/h13,16H,4-12H2,1-3H3.
What are the key properties of ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate?
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate has a molecular weight of 287.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 63115258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).