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

C18H26F2N2O3S — CID 129182797

IUPACmethyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)(C)CN(C)S(C)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O3S/c1-18(2,11-21(3)26(5)24)22-9-14(15(10-22)17(23)25-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15?,26?/m0/s1
InChIKeyRCOJRVLBAGCGAB-LYBOWPINSA-N
MW388.48 g/mol
LogP2.16
Rot. Bonds6

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

methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate (PubChem CID 129182797) has the molecular formula C18H26F2N2O3S and a molecular weight of 388.48 g/mol. Its IUPAC name is methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
PubChem CID129182797
Molecular FormulaC18H26F2N2O3S
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC Namemethyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)(C)CN(C)S(C)=O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H26F2N2O3S/c1-18(2,11-21(3)26(5)24)22-9-14(15(10-22)17(23)25-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15?,26?/m0/s1
InChIKeyRCOJRVLBAGCGAB-LYBOWPINSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
CID 138628337
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
CID 143937836
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 145242883
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
CID 138659933
methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160645976
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
CID 10098133

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate (CID 129182797) is methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate is COC(=O)C1CN(C(C)(C)CN(C)S(C)=O)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is RCOJRVLBAGCGAB-LYBOWPINSA-N. The full InChI is InChI=1S/C18H26F2N2O3S/c1-18(2,11-21(3)26(5)24)22-9-14(15(10-22)17(23)25-4)13-7-6-12(19)8-16(13)20/h6-8,14-15H,9-11H2,1-5H3/t14-,15?,26?/m0/s1.
What are the key properties of methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate?
methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 388.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 129182797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).