(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid

C18H17F3N2O2 — CID 155025724

IUPAC(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESN[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F
InChIInChI=1S/C18H17F3N2O2/c19-15-12(7-4-8-13(15)11-5-2-1-3-6-11)9-14-16(22)18(20,21)10-23(14)17(24)25/h1-8,14,16H,9-10,22H2,(H,24,25)/t14-,16+/m0/s1
InChIKeyMCQKMFPLEJLEOW-GOEBONIOSA-N
MW350.34 g/mol
LogP3.36
Rot. Bonds3

About (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid

(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155025724) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID155025724
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESN[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F
InChIInChI=1S/C18H17F3N2O2/c19-15-12(7-4-8-13(15)11-5-2-1-3-6-11)9-14-16(22)18(20,21)10-23(14)17(24)25/h1-8,14,16H,9-10,22H2,(H,24,25)/t14-,16+/m0/s1
InChIKeyMCQKMFPLEJLEOW-GOEBONIOSA-N
XLogP3.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
CID 175546859
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N-methoxy-N-methylpyrrolidine-1-carboxamide
CID 154617331
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
N-[(2S,3R)-1-(1,2-dihydroxy-2-methylpropyl)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 166729624
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665539

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid (CID 155025724) is (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid is N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F.
What is the InChIKey of (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MCQKMFPLEJLEOW-GOEBONIOSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c19-15-12(7-4-8-13(15)11-5-2-1-3-6-11)9-14-16(22)18(20,21)10-23(14)17(24)25/h1-8,14,16H,9-10,22H2,(H,24,25)/t14-,16+/m0/s1.
What are the key properties of (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
(2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155025724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).