2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C16H19F2NO3S — CID 175838014

IUPAC2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCSCCOC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C16H19F2NO3S/c1-23-8-7-22-15(21)9-12-5-6-14(20)19(12)10-11-3-2-4-13(17)16(11)18/h2-4,12H,5-10H2,1H3
InChIKeyMXROTTSFHSZYFH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.75
Rot. Bonds7

About 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838014) has the molecular formula C16H19F2NO3S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838014
Molecular FormulaC16H19F2NO3S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCSCCOC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C16H19F2NO3S/c1-23-8-7-22-15(21)9-12-5-6-14(20)19(12)10-11-3-2-4-13(17)16(11)18/h2-4,12H,5-10H2,1H3
InChIKeyMXROTTSFHSZYFH-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838067
methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838151
2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541743
(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid
CID 171519952
2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 166541754
methyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838120
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
CID 42371726
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;methyl acetate
CID 171519932
2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3287453
2-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 175838472
2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838008
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838014) is 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is CSCCOC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is MXROTTSFHSZYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3S/c1-23-8-7-22-15(21)9-12-5-6-14(20)19(12)10-11-3-2-4-13(17)16(11)18/h2-4,12H,5-10H2,1H3.
What are the key properties of 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 343.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).