tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate

C22H26ClFN2O2 — CID 177365974

IUPACtert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C22H26ClFN2O2/c1-22(2,3)28-21(27)26-11-10-18(25)19(26)13-15-7-5-9-17(20(15)24)14-6-4-8-16(23)12-14/h4-9,12,18-19H,10-11,13,25H2,1-3H3/t18-,19-/m0/s1
InChIKeyHGHVTFDAEYWSCR-OALUTQOASA-N
MW404.91 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 177365974) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID177365974
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C22H26ClFN2O2/c1-22(2,3)28-21(27)26-11-10-18(25)19(26)13-15-7-5-9-17(20(15)24)14-6-4-8-16(23)12-14/h4-9,12,18-19H,10-11,13,25H2,1-3H3/t18-,19-/m0/s1
InChIKeyHGHVTFDAEYWSCR-OALUTQOASA-N
XLogP5.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302487
tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 166107604
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
CID 137471161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate (CID 177365974) is tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F.
What is the InChIKey of tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HGHVTFDAEYWSCR-OALUTQOASA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-22(2,3)28-21(27)26-11-10-18(25)19(26)13-15-7-5-9-17(20(15)24)14-6-4-8-16(23)12-14/h4-9,12,18-19H,10-11,13,25H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 404.91 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177365974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).