tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate

C18H24FNO4 — CID 156862333

IUPACtert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(F)c3c(c2)CC(CO)C3)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)24-17(22)20-8-14(9-20)23-13-6-12-4-11(10-21)5-15(12)16(19)7-13/h6-7,11,14,21H,4-5,8-10H2,1-3H3
InChIKeyVKENENVVTUJJGM-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate (PubChem CID 156862333) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
PubChem CID156862333
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(F)c3c(c2)CC(CO)C3)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)24-17(22)20-8-14(9-20)23-13-6-12-4-11(10-21)5-15(12)16(19)7-13/h6-7,11,14,21H,4-5,8-10H2,1-3H3
InChIKeyVKENENVVTUJJGM-UHFFFAOYSA-N
XLogP2.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
[4-fluoro-6-(2-methylsulfonylethoxy)-2,3-dihydro-1H-inden-2-yl]methanol
CID 156862823
[6-(2-aminoethoxy)-4-fluoro-2,3-dihydro-1H-inden-2-yl]methanol
CID 156862749
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate (CID 156862333) is tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(F)c3c(c2)CC(CO)C3)C1.
What is the InChIKey of tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate?
The InChIKey is VKENENVVTUJJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(2,3)24-17(22)20-8-14(9-20)23-13-6-12-4-11(10-21)5-15(12)16(19)7-13/h6-7,11,14,21H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 156862333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).