methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate

C15H20FNO2S — CID 79653692

IUPACmethyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-3-17-15(14(18)19-2)9-8-13(10-15)20-12-6-4-11(16)5-7-12/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyCDVHDRLXEPFZIY-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.99
Rot. Bonds5

About methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate

methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate (PubChem CID 79653692) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate
PubChem CID79653692
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Namemethyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-3-17-15(14(18)19-2)9-8-13(10-15)20-12-6-4-11(16)5-7-12/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyCDVHDRLXEPFZIY-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate (CID 79653692) is methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate is CCNC1(C(=O)OC)CCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate?
The InChIKey is CDVHDRLXEPFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-3-17-15(14(18)19-2)9-8-13(10-15)20-12-6-4-11(16)5-7-12/h4-7,13,17H,3,8-10H2,1-2H3.
What are the key properties of methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate?
methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(ethylamino)-3-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79653692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).