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

C19H25FN4O4S — CID 118366682

IUPACtert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#Cc2c(N)cncc2F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)23-11-14(6-7-15-16(20)9-22-10-17(15)21)24-12-13(23)5-4-8-29(24,26)27/h9-10,13-14H,4-5,8,11-12,21H2,1-3H3
InChIKeyAMVDIPSGVKCRCX-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.57
Rot. Bonds

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

tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118366682) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID118366682
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Nametert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#Cc2c(N)cncc2F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)23-11-14(6-7-15-16(20)9-22-10-17(15)21)24-12-13(23)5-4-8-29(24,26)27/h9-10,13-14H,4-5,8,11-12,21H2,1-3H3
InChIKeyAMVDIPSGVKCRCX-UHFFFAOYSA-N
XLogP1.57
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118366682) is tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1CC(C#Cc2c(N)cncc2F)N2CC1CCCS2(=O)=O.
What is the InChIKey of tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is AMVDIPSGVKCRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-19(2,3)28-18(25)23-11-14(6-7-15-16(20)9-22-10-17(15)21)24-12-13(23)5-4-8-29(24,26)27/h9-10,13-14H,4-5,8,11-12,21H2,1-3H3.
What are the key properties of tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 118366682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).