ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate

C17H25NO2S — CID 79646229

IUPACethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3)9-8-15(11-17)21-12-14-7-5-6-13(2)10-14/h5-7,10,15,18H,4,8-9,11-12H2,1-3H3
InChIKeyJEZWORXIPNUCMH-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.30
Rot. Bonds6

About ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate

ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate (PubChem CID 79646229) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
PubChem CID79646229
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3)9-8-15(11-17)21-12-14-7-5-6-13(2)10-14/h5-7,10,15,18H,4,8-9,11-12H2,1-3H3
InChIKeyJEZWORXIPNUCMH-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 79635876
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79645238
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644719
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 3-[ethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79654804
ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79656323
ethyl 1-(methylamino)-3-[methyl(propyl)amino]cyclopentane-1-carboxylate
CID 79649954
ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79646696
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
ethyl 1-(methylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate (CID 79646229) is ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCC(SCc2cccc(C)c2)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The InChIKey is JEZWORXIPNUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3)9-8-15(11-17)21-12-14-7-5-6-13(2)10-14/h5-7,10,15,18H,4,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate?
ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79646229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).