tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate

C20H27N3O4 — CID 171636741

IUPACtert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
SMILESCCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)c2cc(C)ccc21
InChIInChI=1S/C20H27N3O4/c1-6-26-17(24)12-23-16-8-7-13(2)9-15(16)18(21-23)14-10-22(11-14)19(25)27-20(3,4)5/h7-9,14H,6,10-12H2,1-5H3
InChIKeyUDVUVJUPTAOBFX-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate (PubChem CID 171636741) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
PubChem CID171636741
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
SMILESCCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)c2cc(C)ccc21
InChIInChI=1S/C20H27N3O4/c1-6-26-17(24)12-23-16-8-7-13(2)9-15(16)18(21-23)14-10-22(11-14)19(25)27-20(3,4)5/h7-9,14H,6,10-12H2,1-5H3
InChIKeyUDVUVJUPTAOBFX-UHFFFAOYSA-N
XLogP3.24
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate (CID 171636741) is tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate is CCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)c2cc(C)ccc21.
What is the InChIKey of tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate?
The InChIKey is UDVUVJUPTAOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-26-17(24)12-23-16-8-7-13(2)9-15(16)18(21-23)14-10-22(11-14)19(25)27-20(3,4)5/h7-9,14H,6,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171636741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).