tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate

C18H21FN4O3 — CID 167514936

IUPACtert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nnc3c(F)c4c(cc32)CC(C=O)C4)C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)22-7-12(8-22)23-14-6-11-4-10(9-24)5-13(11)15(19)16(14)20-21-23/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyBWRHQNZDOQHBKS-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate

tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate (PubChem CID 167514936) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
PubChem CID167514936
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nametert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nnc3c(F)c4c(cc32)CC(C=O)C4)C1
InChIInChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)22-7-12(8-22)23-14-6-11-4-10(9-24)5-13(11)15(19)16(14)20-21-23/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyBWRHQNZDOQHBKS-UHFFFAOYSA-N
XLogP2.28
TPSA77.32 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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
CID 167515017
tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 175351457
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl (2R)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514748
tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514844
tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 175386363
tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
CID 134459183
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
CID 155354427
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate (CID 167514936) is tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nnc3c(F)c4c(cc32)CC(C=O)C4)C1.
What is the InChIKey of tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate?
The InChIKey is BWRHQNZDOQHBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(2,3)26-17(25)22-7-12(8-22)23-14-6-11-4-10(9-24)5-13(11)15(19)16(14)20-21-23/h6,9-10,12H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 167514936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).