tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C30H33F6N3O6 — CID 88583800

IUPACtert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1OC([C@H]2CC(C(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3cccc(C(F)(F)F)c3)N(C(=O)OC(C)(C)C)C2)O1
InChIInChI=1S/C30H33F6N3O6/c1-16-43-26(44-16)18-13-23(39(15-18)27(42)45-28(2,3)4)25(41)38-22(12-17-8-10-19(11-9-17)29(31,32)33)24(40)37-21-7-5-6-20(14-21)30(34,35)36/h5-11,14,16,18,22-23,26H,12-13,15H2,1-4H3,(H,37,40)(H,38,41)/t16?,18-,22-,23?,26?/m0/s1
InChIKeyOZDCYPFBNRMWNH-ADQZSITNSA-N
MW645.60 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 88583800) has the molecular formula C30H33F6N3O6 and a molecular weight of 645.60 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID88583800
Molecular FormulaC30H33F6N3O6
Molecular Weight645.60 g/mol
Exact Mass645.23
IUPAC Nametert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1OC([C@H]2CC(C(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3cccc(C(F)(F)F)c3)N(C(=O)OC(C)(C)C)C2)O1
InChIInChI=1S/C30H33F6N3O6/c1-16-43-26(44-16)18-13-23(39(15-18)27(42)45-28(2,3)4)25(41)38-22(12-17-8-10-19(11-9-17)29(31,32)33)24(40)37-21-7-5-6-20(14-21)30(34,35)36/h5-11,14,16,18,22-23,26H,12-13,15H2,1-4H3,(H,37,40)(H,38,41)/t16?,18-,22-,23?,26?/m0/s1
InChIKeyOZDCYPFBNRMWNH-ADQZSITNSA-N
XLogP5.73
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 88583800) is tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1OC([C@H]2CC(C(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3cccc(C(F)(F)F)c3)N(C(=O)OC(C)(C)C)C2)O1.
What is the InChIKey of tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OZDCYPFBNRMWNH-ADQZSITNSA-N. The full InChI is InChI=1S/C30H33F6N3O6/c1-16-43-26(44-16)18-13-23(39(15-18)27(42)45-28(2,3)4)25(41)38-22(12-17-8-10-19(11-9-17)29(31,32)33)24(40)37-21-7-5-6-20(14-21)30(34,35)36/h5-11,14,16,18,22-23,26H,12-13,15H2,1-4H3,(H,37,40)(H,38,41)/t16?,18-,22-,23?,26?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 645.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-methyl-1,3-dioxetan-2-yl)-2-[[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88583800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).