tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

C29H33FN4O5S — CID 130252651

IUPACtert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESC[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C29H33FN4O5S/c1-15-24-21-13-23(25(15)24)34(28(36)39-29(2,3)4)26(21)27(35)33-19(14-31)11-18-6-5-17(12-22(18)30)16-7-9-20(10-8-16)40(32,37)38/h5-10,12,15,19,21,23-26H,11,13H2,1-4H3,(H,33,35)(H2,32,37,38)/t15-,19-,21+,23-,24-,25+,26-/m0/s1
InChIKeyUIFRRAKJBRBGOQ-IELGVVPOSA-N
MW568.67 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 130252651) has the molecular formula C29H33FN4O5S and a molecular weight of 568.67 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID130252651
Molecular FormulaC29H33FN4O5S
Molecular Weight568.67 g/mol
Exact Mass568.22
IUPAC Nametert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESC[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C29H33FN4O5S/c1-15-24-21-13-23(25(15)24)34(28(36)39-29(2,3)4)26(21)27(35)33-19(14-31)11-18-6-5-17(12-22(18)30)16-7-9-20(10-8-16)40(32,37)38/h5-10,12,15,19,21,23-26H,11,13H2,1-4H3,(H,33,35)(H2,32,37,38)/t15-,19-,21+,23-,24-,25+,26-/m0/s1
InChIKeyUIFRRAKJBRBGOQ-IELGVVPOSA-N
XLogP3.58
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 138700488
tert-butyl (1R,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 130252764
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144701177
tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 123147038
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
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-[[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
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 (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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 130252651) is tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is C[C@H]1[C@H]2[C@H]3C[C@@H]([C@@H]12)N(C(=O)OC(C)(C)C)[C@@H]3C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is UIFRRAKJBRBGOQ-IELGVVPOSA-N. The full InChI is InChI=1S/C29H33FN4O5S/c1-15-24-21-13-23(25(15)24)34(28(36)39-29(2,3)4)26(21)27(35)33-19(14-31)11-18-6-5-17(12-22(18)30)16-7-9-20(10-8-16)40(32,37)38/h5-10,12,15,19,21,23-26H,11,13H2,1-4H3,(H,33,35)(H2,32,37,38)/t15-,19-,21+,23-,24-,25+,26-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 130252651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).