methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate

C18H26F2N2O4S — CID 140907756

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)(C)CN(C)S(C)(=O)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O4S/c1-18(2,11-21(3)27(5,24)25)22-9-14(15(10-22)17(23)26-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15+/m0/s1
InChIKeySTUQGQVNWQFTLZ-LSDHHAIUSA-N
MW404.48 g/mol
LogP1.82
Rot. Bonds6

About methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate (PubChem CID 140907756) has the molecular formula C18H26F2N2O4S and a molecular weight of 404.48 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
PubChem CID140907756
Molecular FormulaC18H26F2N2O4S
Molecular Weight404.48 g/mol
Exact Mass404.16
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)(C)CN(C)S(C)(=O)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O4S/c1-18(2,11-21(3)27(5,24)25)22-9-14(15(10-22)17(23)26-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15+/m0/s1
InChIKeySTUQGQVNWQFTLZ-LSDHHAIUSA-N
XLogP1.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738592
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 119051102
methyl (3R,4S)-4-(2,4-difluorophenyl)-1-(ethylsulfamoyl)pyrrolidine-3-carboxylate
CID 121532192
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
(3S,4R)-ethyl 1-(tert-butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 17748197
1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 22640765
(3S,4R)-Methyl 1-(tert-butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 23525689
(3S,4R)-1-(tert-Butyl)-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxylic Acid
CID 57770208
Methyl (3S*,4R*)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate
CID 59130979
Methyl (3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrrolidine-3-carboxylate
CID 59130981
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 59130998

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate (CID 140907756) is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(C)(C)CN(C)S(C)(=O)=O)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is STUQGQVNWQFTLZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26F2N2O4S/c1-18(2,11-21(3)27(5,24)25)22-9-14(15(10-22)17(23)26-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 140907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).