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

C22H34N2O4 — CID 169108962

IUPACtert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(Cc1cccc(N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-8-7-9-17(23)12-15)16-10-11-24(14-16)20(26)28-22(4,5)6/h7-9,12,16,18H,10-11,13-14,23H2,1-6H3/t16-,18?/m1/s1
InChIKeyIEPLAHORGCCWCW-PYUWXLGESA-N
MW390.52 g/mol
LogP4.03
Rot. Bonds4

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

tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 169108962) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID169108962
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(Cc1cccc(N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-8-7-9-17(23)12-15)16-10-11-24(14-16)20(26)28-22(4,5)6/h7-9,12,16,18H,10-11,13-14,23H2,1-6H3/t16-,18?/m1/s1
InChIKeyIEPLAHORGCCWCW-PYUWXLGESA-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': 'aniline', 'substructure': 'N/A'}

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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 (3R)-3-[(2S)-3-(3-isocyanophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176774891
(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 (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 (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 178012737
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-(5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012676
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012724
tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 175587375
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 169108962) is tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(Cc1cccc(N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IEPLAHORGCCWCW-PYUWXLGESA-N. The full InChI is InChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)18(13-15-8-7-9-17(23)12-15)16-10-11-24(14-16)20(26)28-22(4,5)6/h7-9,12,16,18H,10-11,13-14,23H2,1-6H3/t16-,18?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2R)-3-(3-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 (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169108962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).