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

C28H39FN4O4 — CID 90430532

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCCN1CCC(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)C1
InChIInChI=1S/C28H39FN4O4/c1-28(2,3)37-27(35)33-23-8-7-20(14-23)25(33)26(34)31-22(16-30)13-19-6-5-18(15-24(19)29)21-9-10-32(17-21)11-12-36-4/h5-6,15,20-23,25H,7-14,17H2,1-4H3,(H,31,34)/t20-,21?,22-,23+,25-/m0/s1
InChIKeyCQBLAHXKILHSAG-NBYXGIEUSA-N
MW514.64 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-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-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430532) has the molecular formula C28H39FN4O4 and a molecular weight of 514.64 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430532
Molecular FormulaC28H39FN4O4
Molecular Weight514.64 g/mol
Exact Mass514.30
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCCN1CCC(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)C1
InChIInChI=1S/C28H39FN4O4/c1-28(2,3)37-27(35)33-23-8-7-20(14-23)25(33)26(34)31-22(16-30)13-19-6-5-18(15-24(19)29)21-9-10-32(17-21)11-12-36-4/h5-6,15,20-23,25H,7-14,17H2,1-4H3,(H,31,34)/t20-,21?,22-,23+,25-/m0/s1
InChIKeyCQBLAHXKILHSAG-NBYXGIEUSA-N
XLogP3.60
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]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-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-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-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430532) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-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-[1-(2-methoxyethyl)pyrrolidin-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-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COCCN1CCC(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)C1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CQBLAHXKILHSAG-NBYXGIEUSA-N. The full InChI is InChI=1S/C28H39FN4O4/c1-28(2,3)37-27(35)33-23-8-7-20(14-23)25(33)26(34)31-22(16-30)13-19-6-5-18(15-24(19)29)21-9-10-32(17-21)11-12-36-4/h5-6,15,20-23,25H,7-14,17H2,1-4H3,(H,31,34)/t20-,21?,22-,23+,25-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-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-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 514.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).