tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H35FN4O4 — CID 123374763

IUPACtert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24-13-12-22(15-24)26(35)27(36)33-23(17-32)14-21-11-10-20(16-25(21)31)18-6-8-19(9-7-18)28(37)34(4)5/h6-11,16,22-24,26H,12-15H2,1-5H3,(H,33,36)
InChIKeyKMUVPXYGKXCVJR-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123374763) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123374763
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24-13-12-22(15-24)26(35)27(36)33-23(17-32)14-21-11-10-20(16-25(21)31)18-6-8-19(9-7-18)28(37)34(4)5/h6-11,16,22-24,26H,12-15H2,1-5H3,(H,33,36)
InChIKeyKMUVPXYGKXCVJR-UHFFFAOYSA-N
XLogP4.53
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[[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 (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
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 (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
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-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123308361
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(5-ethoxycarbonylthiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443152
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123374763) is tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-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-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)c(F)c2)cc1.
What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KMUVPXYGKXCVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24-13-12-22(15-24)26(35)27(36)33-23(17-32)14-21-11-10-20(16-25(21)31)18-6-8-19(9-7-18)28(37)34(4)5/h6-11,16,22-24,26H,12-15H2,1-5H3,(H,33,36).
What are the key properties of tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123374763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).