tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C28H34F3N3O5 — CID 10347506

IUPACtert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34F3N3O5/c1-27(2,3)39-26(38)34-17-21(35)15-23(34)24(36)32-22(14-19-11-8-12-20(13-19)28(29,30)31)25(37)33(4)16-18-9-6-5-7-10-18/h5-13,21-23,35H,14-17H2,1-4H3,(H,32,36)/t21-,22+,23+/m1/s1
InChIKeyRGTNKOMJVDLKRR-VJBWXMMDSA-N
MW549.59 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10347506) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10347506
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34F3N3O5/c1-27(2,3)39-26(38)34-17-21(35)15-23(34)24(36)32-22(14-19-11-8-12-20(13-19)28(29,30)31)25(37)33(4)16-18-9-6-5-7-10-18/h5-13,21-23,35H,14-17H2,1-4H3,(H,32,36)/t21-,22+,23+/m1/s1
InChIKeyRGTNKOMJVDLKRR-VJBWXMMDSA-N
XLogP3.76
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10482345
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
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CID 101230213
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 10346757
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 10347506) is tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RGTNKOMJVDLKRR-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c1-27(2,3)39-26(38)34-17-21(35)15-23(34)24(36)32-22(14-19-11-8-12-20(13-19)28(29,30)31)25(37)33(4)16-18-9-6-5-7-10-18/h5-13,21-23,35H,14-17H2,1-4H3,(H,32,36)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10347506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).