tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate

C21H23F3N4O2 — CID 155741652

IUPACtert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccc(C(F)(F)F)cc3n3cccc23)C1
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-14-8-10-27(12-14)18-16-5-4-9-28(16)17-11-13(21(22,23)24)6-7-15(17)26-18/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,25,29)
InChIKeyHYKAAVSOGNJHMS-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 155741652) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID155741652
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Nametert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccc(C(F)(F)F)cc3n3cccc23)C1
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-14-8-10-27(12-14)18-16-5-4-9-28(16)17-11-13(21(22,23)24)6-7-15(17)26-18/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,25,29)
InChIKeyHYKAAVSOGNJHMS-UHFFFAOYSA-N
XLogP4.61
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperidine-3-carboxylic acid
CID 155406462
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate
CID 171608026
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
8-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 155406860
tert-butyl N-[(3R)-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-yl]carbamate
CID 95394761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate (CID 155741652) is tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3ccc(C(F)(F)F)cc3n3cccc23)C1.
What is the InChIKey of tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is HYKAAVSOGNJHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-14-8-10-27(12-14)18-16-5-4-9-28(16)17-11-13(21(22,23)24)6-7-15(17)26-18/h4-7,9,11,14H,8,10,12H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155741652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).