tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate

C16H21N3O3 — CID 130407304

IUPACtert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(O)ccc3n2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)18-7-11(8-18)9-19-10-12-6-13(20)4-5-14(12)17-19/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyPLQKVGWCYHYPBU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate (PubChem CID 130407304) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
PubChem CID130407304
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(O)ccc3n2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)18-7-11(8-18)9-19-10-12-6-13(20)4-5-14(12)17-19/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyPLQKVGWCYHYPBU-UHFFFAOYSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407639
tert-butyl 3-[[5-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130407162
tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
CID 177223171
tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
CID 147779767
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate (CID 130407304) is tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc3cc(O)ccc3n2)C1.
What is the InChIKey of tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate?
The InChIKey is PLQKVGWCYHYPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)18-7-11(8-18)9-19-10-12-6-13(20)4-5-14(12)17-19/h4-6,10-11,20H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 130407304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).