tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H21FN4O3 — CID 157041278

IUPACtert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(24)22-9-14(16-15(10-22)25-16)23-8-13(20-21-23)11-5-4-6-12(19)7-11/h4-8,14-16H,9-10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyPLZFIDVLXGAIGX-OAGGEKHMSA-N
MW360.39 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 157041278) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID157041278
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nametert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(24)22-9-14(16-15(10-22)25-16)23-8-13(20-21-23)11-5-4-6-12(19)7-11/h4-8,14-16H,9-10H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyPLZFIDVLXGAIGX-OAGGEKHMSA-N
XLogP2.64
TPSA72.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl trans-3-hydroxy-4-(1-phenethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxylate
CID 67967120
tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate
CID 90069324
[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138505767
[(2R,3R,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138505768
[(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138505916
[(2R,3R,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 138505973
[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516698
[(2R,3S,4R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516699
[(2R,3R,4R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516920
[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl] N-tert-butyl-N-ethylcarbamate
CID 140676725
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471570
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471635

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 157041278) is tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is PLZFIDVLXGAIGX-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(2,3)26-17(24)22-9-14(16-15(10-22)25-16)23-8-13(20-21-23)11-5-4-6-12(19)7-11/h4-8,14-16H,9-10H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 157041278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).