tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C48H67BBrN5O8 — CID 157152167

IUPACtert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccc(Br)c1.CC(C)(C)OC(=O)n1cc(-c2cccc(C3CCCC3)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H24N2O2.C15H20BrNO2.C14H23BN2O4/c1-19(2,3)23-18(22)21-13-17(12-20-21)16-10-6-9-15(11-16)14-7-4-5-8-14;1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h6,9-14H,4-5,7-8H2,1-3H3;4,6-7,10,13H,5,8-9H2,1-3H3;8-9H,1-7H3
InChIKeyALJPUYXTWREORO-UHFFFAOYSA-N
MW932.81 g/mol
LogP11.48
Rot. Bonds4

About tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 157152167) has the molecular formula C48H67BBrN5O8 and a molecular weight of 932.81 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID157152167
Molecular FormulaC48H67BBrN5O8
Molecular Weight932.81 g/mol
Exact Mass931.43
IUPAC Nametert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccc(Br)c1.CC(C)(C)OC(=O)n1cc(-c2cccc(C3CCCC3)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H24N2O2.C15H20BrNO2.C14H23BN2O4/c1-19(2,3)23-18(22)21-13-17(12-20-21)16-10-6-9-15(11-16)14-7-4-5-8-14;1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h6,9-14H,4-5,7-8H2,1-3H3;4,6-7,10,13H,5,8-9H2,1-3H3;8-9H,1-7H3
InChIKeyALJPUYXTWREORO-UHFFFAOYSA-N
XLogP11.48
TPSA136.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.81
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 158356585
1-Benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-2-oxoimidazolidin-1-yl)phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);methane
CID 161241363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 157152167) is tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cccc(Br)c1.CC(C)(C)OC(=O)n1cc(-c2cccc(C3CCCC3)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is ALJPUYXTWREORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C15H20BrNO2.C14H23BN2O4/c1-19(2,3)23-18(22)21-13-17(12-20-21)16-10-6-9-15(11-16)14-7-4-5-8-14;1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h6,9-14H,4-5,7-8H2,1-3H3;4,6-7,10,13H,5,8-9H2,1-3H3;8-9H,1-7H3.
What are the key properties of tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 932.81 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate;tert-butyl 4-(3-cyclopentylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 157152167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).