tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C22H34N2O4 — CID 170083391

IUPACtert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-7-9-17(23)10-8-15)16-11-12-24(14-16)20(26)28-22(4,5)6/h7-10,16,18H,11-14,23H2,1-6H3/t16-,18-/m0/s1
InChIKeyQZZXDOBZOPNGRK-WMZOPIPTSA-N
MW390.52 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 170083391) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID170083391
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-7-9-17(23)10-8-15)16-11-12-24(14-16)20(26)28-22(4,5)6/h7-10,16,18H,11-14,23H2,1-6H3/t16-,18-/m0/s1
InChIKeyQZZXDOBZOPNGRK-WMZOPIPTSA-N
XLogP4.03
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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 (3R)-3-[(2S)-3-[3-(hydroxymethyl)-5-methoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043466
(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)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 155380905
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 (3R)-3-[(2S)-3-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180655
tert-butyl (3R)-3-[(2S)-3-(3-cyano-5-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043480
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 (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 166712048
tert-butyl (3R)-3-[(2S)-3-[3-formyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 177035257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 170083391) is tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-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-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QZZXDOBZOPNGRK-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-7-9-17(23)10-8-15)16-11-12-24(14-16)20(26)28-22(4,5)6/h7-10,16,18H,11-14,23H2,1-6H3/t16-,18-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170083391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).