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

C30H35FN4O5S — CID 130252764

IUPACtert-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
SMILESCC1C2C1[C@@H]1C[C@H]2[C@@H](C(=O)N[C@H](C#N)Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O5S/c1-16-25-22-14-24(26(16)25)35(29(37)40-30(2,3)4)27(22)28(36)33-21(15-32)12-19-10-9-18(13-23(19)31)17-7-6-8-20(11-17)34-41(5,38)39/h6-11,13,16,21-22,24-27,34H,12,14H2,1-5H3,(H,33,36)/t16?,21-,22+,24-,25?,26?,27-/m0/s1
InChIKeyOUAZJIZFOLIPCA-BCRDCPJASA-N
MW582.70 g/mol
LogP4.30
Rot. Bonds7

About 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

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 (PubChem CID 130252764) has the molecular formula C30H35FN4O5S and a molecular weight of 582.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130252764
Molecular FormulaC30H35FN4O5S
Molecular Weight582.70 g/mol
Exact Mass582.23
IUPAC Nametert-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
SMILESCC1C2C1[C@@H]1C[C@H]2[C@@H](C(=O)N[C@H](C#N)Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O5S/c1-16-25-22-14-24(26(16)25)35(29(37)40-30(2,3)4)27(22)28(36)33-21(15-32)12-19-10-9-18(13-23(19)31)17-7-6-8-20(11-17)34-41(5,38)39/h6-11,13,16,21-22,24-27,34H,12,14H2,1-5H3,(H,33,36)/t16?,21-,22+,24-,25?,26?,27-/m0/s1
InChIKeyOUAZJIZFOLIPCA-BCRDCPJASA-N
XLogP4.30
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C2C1[C@@H]1C[C@H]2[C@@H](C(=O)N[C@H](C#N)Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OUAZJIZFOLIPCA-BCRDCPJASA-N. The full InChI is InChI=1S/C30H35FN4O5S/c1-16-25-22-14-24(26(16)25)35(29(37)40-30(2,3)4)27(22)28(36)33-21(15-32)12-19-10-9-18(13-23(19)31)17-7-6-8-20(11-17)34-41(5,38)39/h6-11,13,16,21-22,24-27,34H,12,14H2,1-5H3,(H,33,36)/t16?,21-,22+,24-,25?,26?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130252764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).