[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate

C17H23FN4O3 — CID 155318770

IUPAC[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate
SMILESC[C@@H](OC(=O)NC(C)(C)C)c1cc(F)cc2c1OC(CCN=[N+]=[N-])C2
InChIInChI=1S/C17H23FN4O3/c1-10(24-16(23)21-17(2,3)4)14-9-12(18)7-11-8-13(25-15(11)14)5-6-20-22-19/h7,9-10,13H,5-6,8H2,1-4H3,(H,21,23)/t10-,13?/m1/s1
InChIKeyGCAYTSBCDUDXJR-VUUHIHSGSA-N
MW350.39 g/mol
LogP4.42
Rot. Bonds5

About [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate

[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate (PubChem CID 155318770) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate
PubChem CID155318770
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate
SMILESC[C@@H](OC(=O)NC(C)(C)C)c1cc(F)cc2c1OC(CCN=[N+]=[N-])C2
InChIInChI=1S/C17H23FN4O3/c1-10(24-16(23)21-17(2,3)4)14-9-12(18)7-11-8-13(25-15(11)14)5-6-20-22-19/h7,9-10,13H,5-6,8H2,1-4H3,(H,21,23)/t10-,13?/m1/s1
InChIKeyGCAYTSBCDUDXJR-VUUHIHSGSA-N
XLogP4.42
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate (CID 155318770) is [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate is C[C@@H](OC(=O)NC(C)(C)C)c1cc(F)cc2c1OC(CCN=[N+]=[N-])C2.
What is the InChIKey of [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate?
The InChIKey is GCAYTSBCDUDXJR-VUUHIHSGSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-10(24-16(23)21-17(2,3)4)14-9-12(18)7-11-8-13(25-15(11)14)5-6-20-22-19/h7,9-10,13H,5-6,8H2,1-4H3,(H,21,23)/t10-,13?/m1/s1.
What are the key properties of [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate?
[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate has a molecular weight of 350.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 155318770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).