tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

C24H30F3N3O4 — CID 167170322

IUPACtert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1CC2CC2CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C24H30F3N3O4/c1-23(2,3)34-20(31)12-30-18-10-16(24(25,26)27)6-5-13(18)9-19(22(30)33)29-11-15-7-14(15)8-17(28-4)21(29)32/h5-6,10,14-15,17,19,28H,7-9,11-12H2,1-4H3/t14?,15?,17-,19-/m0/s1
InChIKeyYPGYSIUDYDRRCV-WNQHEHQFSA-N
MW481.52 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170322) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170322
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Nametert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1CC2CC2CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C24H30F3N3O4/c1-23(2,3)34-20(31)12-30-18-10-16(24(25,26)27)6-5-13(18)9-19(22(30)33)29-11-15-7-14(15)8-17(28-4)21(29)32/h5-6,10,14-15,17,19,28H,7-9,11-12H2,1-4H3/t14?,15?,17-,19-/m0/s1
InChIKeyYPGYSIUDYDRRCV-WNQHEHQFSA-N
XLogP2.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170322) is tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is CN[C@H]1CC2CC2CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is YPGYSIUDYDRRCV-WNQHEHQFSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-23(2,3)34-20(31)12-30-18-10-16(24(25,26)27)6-5-13(18)9-19(22(30)33)29-11-15-7-14(15)8-17(28-4)21(29)32/h5-6,10,14-15,17,19,28H,7-9,11-12H2,1-4H3/t14?,15?,17-,19-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 481.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[(5S)-5-(methylamino)-4-oxo-3-azabicyclo[5.1.0]octan-3-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).