tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

C28H36F3N5O4 — CID 70322659

IUPACtert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESCC1CC(C#N)N(C(=O)C(CN2CC3CC2C(=O)N3[C@@H](C)c2cccc(C(F)(F)F)c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36F3N5O4/c1-16-9-20(12-32)35(13-16)24(37)22(33-26(39)40-27(3,4)5)15-34-14-21-11-23(34)25(38)36(21)17(2)18-7-6-8-19(10-18)28(29,30)31/h6-8,10,16-17,20-23H,9,11,13-15H2,1-5H3,(H,33,39)/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyUIOOAUSLXKIYHC-QBOUSDEDSA-N
MW563.62 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 70322659) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
PubChem CID70322659
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Nametert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESCC1CC(C#N)N(C(=O)C(CN2CC3CC2C(=O)N3[C@@H](C)c2cccc(C(F)(F)F)c2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36F3N5O4/c1-16-9-20(12-32)35(13-16)24(37)22(33-26(39)40-27(3,4)5)15-34-14-21-11-23(34)25(38)36(21)17(2)18-7-6-8-19(10-18)28(29,30)31/h6-8,10,16-17,20-23H,9,11,13-15H2,1-5H3,(H,33,39)/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyUIOOAUSLXKIYHC-QBOUSDEDSA-N
XLogP3.71
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 70322659) is tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is CC1CC(C#N)N(C(=O)C(CN2CC3CC2C(=O)N3[C@@H](C)c2cccc(C(F)(F)F)c2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The InChIKey is UIOOAUSLXKIYHC-QBOUSDEDSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-16-9-20(12-32)35(13-16)24(37)22(33-26(39)40-27(3,4)5)15-34-14-21-11-23(34)25(38)36(21)17(2)18-7-6-8-19(10-18)28(29,30)31/h6-8,10,16-17,20-23H,9,11,13-15H2,1-5H3,(H,33,39)/t16?,17-,20?,21?,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 563.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70322659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).