ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C17H31NO2S — CID 79646485

IUPACethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCC2CCCC2)C1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(18-13(2)3)10-9-15(11-17)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3
InChIKeyWGENRZAGEHQIDH-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.76
Rot. Bonds7

About ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79646485) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79646485
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Nameethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCC2CCCC2)C1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(18-13(2)3)10-9-15(11-17)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3
InChIKeyWGENRZAGEHQIDH-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(cyclopentylmethylsulfanyl)-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79646486
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644719
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79655565
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 3-(2-methylpentoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 103284950
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79646485) is ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCC(SCC2CCCC2)C1.
What is the InChIKey of ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is WGENRZAGEHQIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-4-20-16(19)17(18-13(2)3)10-9-15(11-17)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3.
What are the key properties of ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 313.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79646485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).