tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

C15H22BrN3O4 — CID 86729207

IUPACtert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)CC1(n2cc(Br)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22BrN3O4/c1-5-22-12(20)6-15(19-8-11(16)7-17-19)9-18(10-15)13(21)23-14(2,3)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUXVJXNKNIFYYAW-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate (PubChem CID 86729207) has the molecular formula C15H22BrN3O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
PubChem CID86729207
Molecular FormulaC15H22BrN3O4
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Nametert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCCOC(=O)CC1(n2cc(Br)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22BrN3O4/c1-5-22-12(20)6-15(19-8-11(16)7-17-19)9-18(10-15)13(21)23-14(2,3)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUXVJXNKNIFYYAW-UHFFFAOYSA-N
XLogP2.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
CID 123774633
tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate
CID 164804836
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335
tert-butyl 2-(2-ethoxy-2-oxoethyl)-2-methyl-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 177330033
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
CID 114636484
tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 167459825
2-O-tert-butyl 8-O-ethyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2,8-dicarboxylate
CID 126960861
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
CID 90296726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate (CID 86729207) is tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate is CCOC(=O)CC1(n2cc(Br)cn2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is UXVJXNKNIFYYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O4/c1-5-22-12(20)6-15(19-8-11(16)7-17-19)9-18(10-15)13(21)23-14(2,3)4/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate?
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate has a molecular weight of 388.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 86729207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).