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

C30H34FN3O5S — CID 138700488

IUPACtert-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
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(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C30H34FN3O5S/c1-16-25-22-14-24(26(16)25)34(29(36)39-30(2,3)4)27(22)28(35)33-20(15-32)12-19-7-6-18(13-23(19)31)17-8-10-21(11-9-17)40(5,37)38/h6-11,13,16,20,22,24-27H,12,14H2,1-5H3,(H,33,35)/t16-,20-,22+,24-,25-,26+,27-/m0/s1
InChIKeyKQVDSMIMXNBUPQ-JVWMNAIZSA-N
MW567.68 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 138700488) has the molecular formula C30H34FN3O5S and a molecular weight of 567.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138700488
Molecular FormulaC30H34FN3O5S
Molecular Weight567.68 g/mol
Exact Mass567.22
IUPAC Nametert-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
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(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C30H34FN3O5S/c1-16-25-22-14-24(26(16)25)34(29(36)39-30(2,3)4)27(22)28(35)33-20(15-32)12-19-7-6-18(13-23(19)31)17-8-10-21(11-9-17)40(5,37)38/h6-11,13,16,20,22,24-27H,12,14H2,1-5H3,(H,33,35)/t16-,20-,22+,24-,25-,26+,27-/m0/s1
InChIKeyKQVDSMIMXNBUPQ-JVWMNAIZSA-N
XLogP4.34
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 138700488) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(C)(=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-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is KQVDSMIMXNBUPQ-JVWMNAIZSA-N. The full InChI is InChI=1S/C30H34FN3O5S/c1-16-25-22-14-24(26(16)25)34(29(36)39-30(2,3)4)27(22)28(35)33-20(15-32)12-19-7-6-18(13-23(19)31)17-8-10-21(11-9-17)40(5,37)38/h6-11,13,16,20,22,24-27H,12,14H2,1-5H3,(H,33,35)/t16-,20-,22+,24-,25-,26+,27-/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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 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-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 138700488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).