methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate

C15H19F2NO2S — CID 79587544

IUPACmethyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2S/c1-20-14(19)15(18)7-2-3-10(15)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9-10H,2-3,6-8,18H2,1H3
InChIKeyHEOMWVQMIAFPGP-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.12
Rot. Bonds5

About methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate

methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate (PubChem CID 79587544) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
PubChem CID79587544
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Namemethyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2S/c1-20-14(19)15(18)7-2-3-10(15)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9-10H,2-3,6-8,18H2,1H3
InChIKeyHEOMWVQMIAFPGP-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79586985
methyl 1-amino-2-(2-thiophen-2-ylsulfanylethyl)cyclopentane-1-carboxylate
CID 79587263
methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
CID 114791644
methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 115383581
methyl 1-amino-2-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79582997
methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate
CID 79654291
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
2-[2-(4-chlorophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxamide
CID 79588248
methyl 1-amino-2-[2-(5-methylpyrazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571290
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79588132

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate (CID 79587544) is methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCSc1ccc(F)c(F)c1.
What is the InChIKey of methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The InChIKey is HEOMWVQMIAFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-20-14(19)15(18)7-2-3-10(15)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9-10H,2-3,6-8,18H2,1H3.
What are the key properties of methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate?
methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79587544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).