methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate

C15H19F2NO2S — CID 79644959

IUPACmethyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO2S/c1-3-18-15(14(19)20-2)7-6-11(9-15)21-10-4-5-12(16)13(17)8-10/h4-5,8,11,18H,3,6-7,9H2,1-2H3
InChIKeyUGXPAHXOWOBQQT-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.13
Rot. Bonds5

About methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate

methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate (PubChem CID 79644959) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
PubChem CID79644959
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO2S/c1-3-18-15(14(19)20-2)7-6-11(9-15)21-10-4-5-12(16)13(17)8-10/h4-5,8,11,18H,3,6-7,9H2,1-2H3
InChIKeyUGXPAHXOWOBQQT-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate (CID 79644959) is methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate is CCNC1(C(=O)OC)CCC(Sc2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
The InChIKey is UGXPAHXOWOBQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-3-18-15(14(19)20-2)7-6-11(9-15)21-10-4-5-12(16)13(17)8-10/h4-5,8,11,18H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate?
methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79644959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).