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

C28H30FN3O5S — CID 90430435

IUPACtert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5C[C@@H]45)N3C(=O)OC(C)(C)C)c(F)c2)cs1
InChIInChI=1S/C28H30FN3O5S/c1-28(2,3)37-27(35)32-22-11-20(18-10-19(18)22)24(32)25(33)31-17(12-30)7-15-6-5-14(8-21(15)29)16-9-23(38-13-16)26(34)36-4/h5-6,8-9,13,17-20,22,24H,7,10-11H2,1-4H3,(H,31,33)/t17-,18+,19-,20+,22-,24-/m0/s1
InChIKeyDYPZBYHODTXDFT-BMSLZKTOSA-N
MW539.63 g/mol
LogP4.54
Rot. Bonds6

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

tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 90430435) has the molecular formula C28H30FN3O5S and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID90430435
Molecular FormulaC28H30FN3O5S
Molecular Weight539.63 g/mol
Exact Mass539.19
IUPAC Nametert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5C[C@@H]45)N3C(=O)OC(C)(C)C)c(F)c2)cs1
InChIInChI=1S/C28H30FN3O5S/c1-28(2,3)37-27(35)32-22-11-20(18-10-19(18)22)24(32)25(33)31-17(12-30)7-15-6-5-14(8-21(15)29)16-9-23(38-13-16)26(34)36-4/h5-6,8-9,13,17-20,22,24H,7,10-11H2,1-4H3,(H,31,33)/t17-,18+,19-,20+,22-,24-/m0/s1
InChIKeyDYPZBYHODTXDFT-BMSLZKTOSA-N
XLogP4.54
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-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,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 90430435) is tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5C[C@@H]45)N3C(=O)OC(C)(C)C)c(F)c2)cs1.
What is the InChIKey of tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is DYPZBYHODTXDFT-BMSLZKTOSA-N. The full InChI is InChI=1S/C28H30FN3O5S/c1-28(2,3)37-27(35)32-22-11-20(18-10-19(18)22)24(32)25(33)31-17(12-30)7-15-6-5-14(8-21(15)29)16-9-23(38-13-16)26(34)36-4/h5-6,8-9,13,17-20,22,24H,7,10-11H2,1-4H3,(H,31,33)/t17-,18+,19-,20+,22-,24-/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 90430435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).