tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H30FN3O5S — CID 90440089

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90440089) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90440089
• Molecular Formula: C27H30FN3O5S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.19
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)cs1
• InChI: InChI=1S/C27H30FN3O5S/c1-27(2,3)36-26(34)31-20-8-7-17(10-20)23(31)24(32)30-19(13-29)9-16-6-5-15(11-21(16)28)18-12-22(37-14-18)25(33)35-4/h5-6,11-12,14,17,19-20,23H,7-10H2,1-4H3,(H,30,32)/t17-,19-,20+,23-/m0/s1
• InChIKey: YLVSPTJQVUMBPO-YPIYEQTHSA-N
• XLogP: 4.68
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90440089) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)cs1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is YLVSPTJQVUMBPO-YPIYEQTHSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-27(2,3)36-26(34)31-20-8-7-17(10-20)23(31)24(32)30-19(13-29)9-16-6-5-15(11-21(16)28)18-12-22(37-14-18)25(33)35-4/h5-6,11-12,14,17,19-20,23H,7-10H2,1-4H3,(H,30,32)/t17-,19-,20+,23-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(5-methoxycarbonylthiophen-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90440089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).