tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H26F5N3O7S — CID 90430410

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F)C(N)=O
InChIInChI=1S/C22H26F5N3O7S/c1-21(2,3)36-20(33)30-12-6-4-11(8-12)17(30)19(32)29-13(18(28)31)9-10-5-7-14(16(24)15(10)23)37-38(34,35)22(25,26)27/h5,7,11-13,17H,4,6,8-9H2,1-3H3,(H2,28,31)(H,29,32)/t11-,12+,13-,17-/m0/s1
InChIKeyWZRNDPQSGMXFDC-LKQDWFRTSA-N
MW571.52 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430410) has the molecular formula C22H26F5N3O7S and a molecular weight of 571.52 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430410
Molecular FormulaC22H26F5N3O7S
Molecular Weight571.52 g/mol
Exact Mass571.14
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F)C(N)=O
InChIInChI=1S/C22H26F5N3O7S/c1-21(2,3)36-20(33)30-12-6-4-11(8-12)17(30)19(32)29-13(18(28)31)9-10-5-7-14(16(24)15(10)23)37-38(34,35)22(25,26)27/h5,7,11-13,17H,4,6,8-9H2,1-3H3,(H2,28,31)(H,29,32)/t11-,12+,13-,17-/m0/s1
InChIKeyWZRNDPQSGMXFDC-LKQDWFRTSA-N
XLogP2.49
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430410) is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WZRNDPQSGMXFDC-LKQDWFRTSA-N. The full InChI is InChI=1S/C22H26F5N3O7S/c1-21(2,3)36-20(33)30-12-6-4-11(8-12)17(30)19(32)29-13(18(28)31)9-10-5-7-14(16(24)15(10)23)37-38(34,35)22(25,26)27/h5,7,11-13,17H,4,6,8-9H2,1-3H3,(H2,28,31)(H,29,32)/t11-,12+,13-,17-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 571.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).