tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

C21H32F2N4O5 — CID 175856047

IUPACtert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C21H32F2N4O5/c1-20(2,3)32-19(31)27-12-6-7-13(21(22,23)10-12)15(27)18(30)26-14(16(24)28)9-11-5-4-8-25-17(11)29/h11-15H,4-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyRYSIGYRJVDQVTP-YYFQZIEXSA-N
MW458.51 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175856047) has the molecular formula C21H32F2N4O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID175856047
Molecular FormulaC21H32F2N4O5
Molecular Weight458.51 g/mol
Exact Mass458.23
IUPAC Nametert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C21H32F2N4O5/c1-20(2,3)32-19(31)27-12-6-7-13(21(22,23)10-12)15(27)18(30)26-14(16(24)28)9-11-5-4-8-25-17(11)29/h11-15H,4-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyRYSIGYRJVDQVTP-YYFQZIEXSA-N
XLogP1.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 175856047) is tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O)C(F)(F)C2.
What is the InChIKey of tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is RYSIGYRJVDQVTP-YYFQZIEXSA-N. The full InChI is InChI=1S/C21H32F2N4O5/c1-20(2,3)32-19(31)27-12-6-7-13(21(22,23)10-12)15(27)18(30)26-14(16(24)28)9-11-5-4-8-25-17(11)29/h11-15H,4-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)/t11-,12-,13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175856047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).