tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H39FN4O6 — CID 144701192

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCN(CCOC)C(=O)c1ccc(-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)o1
InChIInChI=1S/C31H39FN4O6/c1-6-35(13-14-40-5)29(38)26-12-11-25(41-26)20-8-7-19(24(32)17-20)15-22(18-33)34-28(37)27-21-9-10-23(16-21)36(27)30(39)42-31(2,3)4/h7-8,11-12,17,21-23,27H,6,9-10,13-16H2,1-5H3,(H,34,37)/t21-,22-,23+,27-/m0/s1
InChIKeyFUXSCPWSFOOUDY-TZKYFUQOSA-N
MW582.67 g/mol
LogP4.53
Rot. Bonds10

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 144701192) has the molecular formula C31H39FN4O6 and a molecular weight of 582.67 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID144701192
Molecular FormulaC31H39FN4O6
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCN(CCOC)C(=O)c1ccc(-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)o1
InChIInChI=1S/C31H39FN4O6/c1-6-35(13-14-40-5)29(38)26-12-11-25(41-26)20-8-7-19(24(32)17-20)15-22(18-33)34-28(37)27-21-9-10-23(16-21)36(27)30(39)42-31(2,3)4/h7-8,11-12,17,21-23,27H,6,9-10,13-16H2,1-5H3,(H,34,37)/t21-,22-,23+,27-/m0/s1
InChIKeyFUXSCPWSFOOUDY-TZKYFUQOSA-N
XLogP4.53
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 144701192) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]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-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCN(CCOC)C(=O)c1ccc(-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)o1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FUXSCPWSFOOUDY-TZKYFUQOSA-N. The full InChI is InChI=1S/C31H39FN4O6/c1-6-35(13-14-40-5)29(38)26-12-11-25(41-26)20-8-7-19(24(32)17-20)15-22(18-33)34-28(37)27-21-9-10-23(16-21)36(27)30(39)42-31(2,3)4/h7-8,11-12,17,21-23,27H,6,9-10,13-16H2,1-5H3,(H,34,37)/t21-,22-,23+,27-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 582.67 g/mol, XLogP of 4.53, 10 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-[4-[5-[ethyl(2-methoxyethyl)carbamoyl]furan-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 144701192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).