tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C22H31BrFNO4 — CID 178180655

IUPACtert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cc(Br)ccc1F)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31BrFNO4/c1-21(2,3)28-19(26)17(12-15-11-16(23)7-8-18(15)24)14-9-10-25(13-14)20(27)29-22(4,5)6/h7-8,11,14,17H,9-10,12-13H2,1-6H3/t14-,17-/m0/s1
InChIKeyPAGMVEKXXSGBCK-YOEHRIQHSA-N
MW472.40 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178180655) has the molecular formula C22H31BrFNO4 and a molecular weight of 472.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID178180655
Molecular FormulaC22H31BrFNO4
Molecular Weight472.40 g/mol
Exact Mass471.14
IUPAC Nametert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cc(Br)ccc1F)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31BrFNO4/c1-21(2,3)28-19(26)17(12-15-11-16(23)7-8-18(15)24)14-9-10-25(13-14)20(27)29-22(4,5)6/h7-8,11,14,17H,9-10,12-13H2,1-6H3/t14-,17-/m0/s1
InChIKeyPAGMVEKXXSGBCK-YOEHRIQHSA-N
XLogP5.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]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 (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl (3R)-3-[(2S)-3-(3-isocyanophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176774891
tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176775108
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl (3R)-3-[(2S)-3-[3-(hydroxymethyl)-5-methoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043466
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid
CID 166708043
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012707
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178180655) is tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cc(Br)ccc1F)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PAGMVEKXXSGBCK-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H31BrFNO4/c1-21(2,3)28-19(26)17(12-15-11-16(23)7-8-18(15)24)14-9-10-25(13-14)20(27)29-22(4,5)6/h7-8,11,14,17H,9-10,12-13H2,1-6H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 472.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178180655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).