ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate

C18H25F3O3S — CID 147482868

IUPACethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
SMILESCCOC(=O)C(F)(F)[C@](CC)(C[S@@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F3O3S/c1-6-17(12-25(23)16(3,4)5,13-10-8-9-11-14(13)19)18(20,21)15(22)24-7-2/h8-11H,6-7,12H2,1-5H3/t17-,25-/m1/s1
InChIKeyFDZSFQANAHKMKP-CRICUBBOSA-N
MW378.46 g/mol
LogP4.22
Rot. Bonds7

About ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate

ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate (PubChem CID 147482868) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
PubChem CID147482868
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
SMILESCCOC(=O)C(F)(F)[C@](CC)(C[S@@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F3O3S/c1-6-17(12-25(23)16(3,4)5,13-10-8-9-11-14(13)19)18(20,21)15(22)24-7-2/h8-11H,6-7,12H2,1-5H3/t17-,25-/m1/s1
InChIKeyFDZSFQANAHKMKP-CRICUBBOSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
CID 161434972
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
CID 160807883
(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
CID 147537603
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate
CID 106490514
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
ethyl 2-(2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 55063479
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate?
The IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate (CID 147482868) is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate.
What is the SMILES notation for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate?
The canonical SMILES for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate is CCOC(=O)C(F)(F)[C@](CC)(C[S@@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate?
The InChIKey is FDZSFQANAHKMKP-CRICUBBOSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-6-17(12-25(23)16(3,4)5,13-10-8-9-11-14(13)19)18(20,21)15(22)24-7-2/h8-11H,6-7,12H2,1-5H3/t17-,25-/m1/s1.
What are the key properties of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate?
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate has a molecular weight of 378.46 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate is sourced from PubChem (CID 147482868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).