tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate

C18H25BrN2O5 — CID 139348375

IUPACtert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(Br)ccc1OCC(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-7-13(10-21)20-16(22)11-25-14-6-5-12(19)9-15(14)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,22)
InChIKeyLOCFEMGKDOVUDL-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 139348375) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID139348375
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Nametert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(Br)ccc1OCC(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-7-13(10-21)20-16(22)11-25-14-6-5-12(19)9-15(14)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,22)
InChIKeyLOCFEMGKDOVUDL-UHFFFAOYSA-N
XLogP2.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
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CID 96510525
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
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2-(5-bromo-2-methylphenoxy)-N-cyclopropylacetamide
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tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl (3S)-3-[3-(3-methoxyphenyl)propanoylamino]pyrrolidine-1-carboxylate
CID 96515811
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate (CID 139348375) is tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate is COc1cc(Br)ccc1OCC(=O)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LOCFEMGKDOVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O5/c1-18(2,3)26-17(23)21-8-7-13(10-21)20-16(22)11-25-14-6-5-12(19)9-15(14)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139348375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).