tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C21H28F4N4O5S — CID 118366640

IUPACtert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2NC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C21H28F4N4O5S/c1-20(2,3)34-19(31)28-11-14(29-12-13(28)5-4-8-35(29,32)33)6-7-15-16(22)9-26-10-17(15)27-18(30)21(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,27,30)/t13-,14+/m1/s1
InChIKeyUAARBZWZOBNBOO-KGLIPLIRSA-N
MW524.54 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118366640) has the molecular formula C21H28F4N4O5S and a molecular weight of 524.54 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID118366640
Molecular FormulaC21H28F4N4O5S
Molecular Weight524.54 g/mol
Exact Mass524.17
IUPAC Nametert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2NC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C21H28F4N4O5S/c1-20(2,3)34-19(31)28-11-14(29-12-13(28)5-4-8-35(29,32)33)6-7-15-16(22)9-26-10-17(15)27-18(30)21(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,27,30)/t13-,14+/m1/s1
InChIKeyUAARBZWZOBNBOO-KGLIPLIRSA-N
XLogP3.07
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118366640) is tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cncc2NC(=O)C(F)(F)F)N2C[C@H]1CCCS2(=O)=O.
What is the InChIKey of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is UAARBZWZOBNBOO-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H28F4N4O5S/c1-20(2,3)34-19(31)28-11-14(29-12-13(28)5-4-8-35(29,32)33)6-7-15-16(22)9-26-10-17(15)27-18(30)21(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,27,30)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,9S)-9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 118366640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).