tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H28F3N3O3 — CID 159761175

IUPACtert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)CC(C)(C)c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1
InChIInChI=1S/C24H28F3N3O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)18(14)17(31)10-23(4,5)19-13-8-6-7-9-16(13)28-20(29-19)24(25,26)27/h6-9,14-15,18H,10-12H2,1-5H3/t14-,15+,18?
InChIKeyNEXCORSSGVKHTM-MVVMVCHASA-N
MW463.50 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 159761175) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID159761175
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Nametert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)CC(C)(C)c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1
InChIInChI=1S/C24H28F3N3O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)18(14)17(31)10-23(4,5)19-13-8-6-7-9-16(13)28-20(29-19)24(25,26)27/h6-9,14-15,18H,10-12H2,1-5H3/t14-,15+,18?
InChIKeyNEXCORSSGVKHTM-MVVMVCHASA-N
XLogP5.00
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1R,5S)-6-[3-methyl-3-[8-methyl-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 147691672
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
CID 165115130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 159761175) is tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)CC(C)(C)c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NEXCORSSGVKHTM-MVVMVCHASA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)18(14)17(31)10-23(4,5)19-13-8-6-7-9-16(13)28-20(29-19)24(25,26)27/h6-9,14-15,18H,10-12H2,1-5H3/t14-,15+,18?.
What are the key properties of tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 159761175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).