(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine

C23H26F2N3O3S- — CID 174232887

IUPAC(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine
SMILESO=C(N1CCC1)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H27F2N3O3S/c24-20-13-19(14-21(25)15-20)18-4-1-3-16(11-18)12-22-17(5-7-26-32(30)31)6-10-28(22)23(29)27-8-2-9-27/h1,3-4,11,13-15,17,22,26H,2,5-10,12H2,(H,30,31)/p-1/t17-,22+/m1/s1
InChIKeyDEKZQMROBZLSJB-VGSWGCGISA-M
MW462.54 g/mol
LogP3.46
Rot. Bonds7

About (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine

(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine (PubChem CID 174232887) has the molecular formula C23H26F2N3O3S- and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine
PubChem CID174232887
Molecular FormulaC23H26F2N3O3S-
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine
SMILESO=C(N1CCC1)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H27F2N3O3S/c24-20-13-19(14-21(25)15-20)18-4-1-3-16(11-18)12-22-17(5-7-26-32(30)31)6-10-28(22)23(29)27-8-2-9-27/h1,3-4,11,13-15,17,22,26H,2,5-10,12H2,(H,30,31)/p-1/t17-,22+/m1/s1
InChIKeyDEKZQMROBZLSJB-VGSWGCGISA-M
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine
CID 174232899
[(2R,3R)-3-amino-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 156533967
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
3-amino-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 154960242
[3-amino-2-[(3-fluoro-5-phenylphenyl)methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471231
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The IUPAC name of (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine (CID 174232887) is (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine.
What is the SMILES notation for (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The canonical SMILES for (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine is O=C(N1CCC1)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1.
What is the InChIKey of (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The InChIKey is DEKZQMROBZLSJB-VGSWGCGISA-M. The full InChI is InChI=1S/C23H27F2N3O3S/c24-20-13-19(14-21(25)15-20)18-4-1-3-16(11-18)12-22-17(5-7-26-32(30)31)6-10-28(22)23(29)27-8-2-9-27/h1,3-4,11,13-15,17,22,26H,2,5-10,12H2,(H,30,31)/p-1/t17-,22+/m1/s1.
What are the key properties of (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine has a molecular weight of 462.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine is sourced from PubChem (CID 174232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).