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

C18H23N3O4 — CID 130407639

IUPACtert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC=O)ccc3n2)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)20-9-13(10-20)11-21-12-14-8-15(24-7-6-22)4-5-16(14)19-21/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyNKUZJDXBIPVFFI-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.48
Rot. Bonds5

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

tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 130407639) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
PubChem CID130407639
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC=O)ccc3n2)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)20-9-13(10-20)11-21-12-14-8-15(24-7-6-22)4-5-16(14)19-21/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyNKUZJDXBIPVFFI-UHFFFAOYSA-N
XLogP2.48
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(5-hydroxyindazol-2-yl)methyl]azetidine-1-carboxylate
CID 130407304
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-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[[5-[4-(cyclopropylmethoxy)butanoyl]-4-methylindazol-2-yl]methyl]azetidine-1-carboxylate
CID 147779767
tert-butyl 3-carbamoyl-3-[[5-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130406958
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 59320281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate (CID 130407639) is tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc3cc(OCC=O)ccc3n2)C1.
What is the InChIKey of tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is NKUZJDXBIPVFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)20-9-13(10-20)11-21-12-14-8-15(24-7-6-22)4-5-16(14)19-21/h4-6,8,12-13H,7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(2-oxoethoxy)indazol-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 130407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).