tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C29H30F6N4O5 — CID 126600211

About tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126600211) has the molecular formula C29H30F6N4O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 126600211
• Molecular Formula: C29H30F6N4O5
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.21
• IUPAC Name: tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
• InChI: InChI=1S/C29H30F6N4O5/c1-27(2,3)44-26(41)38-12-4-5-23(38)24(40)37-18-7-10-20(11-8-18)42-16-21-15-39(25(43-21)29(33,34)35)19-9-6-17(14-36)22(13-19)28(30,31)32/h6-11,13,21,23,25H,4-5,12,15-16H2,1-3H3,(H,37,40)/t21-,23-,25+/m0/s1
• InChIKey: QDLSAZAONXQLBU-UMXIMWEHSA-N
• XLogP: 6.09
• TPSA: 104.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 126600211) is tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is QDLSAZAONXQLBU-UMXIMWEHSA-N. The full InChI is InChI=1S/C29H30F6N4O5/c1-27(2,3)44-26(41)38-12-4-5-23(38)24(40)37-18-7-10-20(11-8-18)42-16-21-15-39(25(43-21)29(33,34)35)19-9-6-17(14-36)22(13-19)28(30,31)32/h6-11,13,21,23,25H,4-5,12,15-16H2,1-3H3,(H,37,40)/t21-,23-,25+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 628.57 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126600211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).