(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

C21H22F2N2O4S — CID 137460862

IUPAC(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H22F2N2O4S/c22-15-5-1-3-13(11-15)17-6-2-4-14(20(17)23)12-19-18(9-10-25(19)21(26)27)24-30(28,29)16-7-8-16/h1-6,11,16,18-19,24H,7-10,12H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyYXACHBHNGAWNCD-OALUTQOASA-N
MW436.48 g/mol
LogP3.38
Rot. Bonds6

About (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 137460862) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID137460862
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H22F2N2O4S/c22-15-5-1-3-13(11-15)17-6-2-4-14(20(17)23)12-19-18(9-10-25(19)21(26)27)24-30(28,29)16-7-8-16/h1-6,11,16,18-19,24H,7-10,12H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyYXACHBHNGAWNCD-OALUTQOASA-N
XLogP3.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-((3R,4R)-1-methyl-4-(3''-(trifluoromethyl)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11647576
Tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66671924
methyl (2R,3R)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460570
methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460573
Methyl 2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460575
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460648
(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460667
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460691
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 137460817

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 137460862) is (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YXACHBHNGAWNCD-OALUTQOASA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c22-15-5-1-3-13(11-15)17-6-2-4-14(20(17)23)12-19-18(9-10-25(19)21(26)27)24-30(28,29)16-7-8-16/h1-6,11,16,18-19,24H,7-10,12H2,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(cyclopropylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).