tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H34FN3O5 — CID 123308361

IUPACtert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)C(C)(C)OC3=O)cc1F
InChIInChI=1S/C31H34FN3O5/c1-30(2,3)40-29(38)35-22-10-8-20(13-22)26(35)27(36)34-21(16-33)12-19-7-6-18(15-25(19)32)17-9-11-23-24(14-17)31(4,5)39-28(23)37/h6-7,9,11,14-15,20-22,26H,8,10,12-13H2,1-5H3,(H,34,36)
InChIKeyNMKBCHARLKTFJH-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123308361) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123308361
Molecular FormulaC31H34FN3O5
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC Nametert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)C(C)(C)OC3=O)cc1F
InChIInChI=1S/C31H34FN3O5/c1-30(2,3)40-29(38)35-22-10-8-20(13-22)26(35)27(36)34-21(16-33)12-19-7-6-18(15-25(19)32)17-9-11-23-24(14-17)31(4,5)39-28(23)37/h6-7,9,11,14-15,20-22,26H,8,10,12-13H2,1-5H3,(H,34,36)
InChIKeyNMKBCHARLKTFJH-UHFFFAOYSA-N
XLogP5.24
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(2-oxo-3H-1-benzofuran-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430251
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-methylidene-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155275949
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123296588
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430317
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430150
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123308361) is tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)C(C)(C)OC3=O)cc1F.
What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NMKBCHARLKTFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-30(2,3)40-29(38)35-22-10-8-20(13-22)26(35)27(36)34-21(16-33)12-19-7-6-18(15-25(19)32)17-9-11-23-24(14-17)31(4,5)39-28(23)37/h6-7,9,11,14-15,20-22,26H,8,10,12-13H2,1-5H3,(H,34,36).
What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).