tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate

C11H20BrNO4 — CID 156519596

IUPACtert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCO)[C@H](Br)C1
InChIInChI=1S/C11H20BrNO4/c1-11(2,3)17-10(15)13-6-8(12)9(7-13)16-5-4-14/h8-9,14H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyFJSGHPQXHOBEOW-VEDVMXKPSA-N
MW310.19 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate (PubChem CID 156519596) has the molecular formula C11H20BrNO4 and a molecular weight of 310.19 g/mol. Its IUPAC name is tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
PubChem CID156519596
Molecular FormulaC11H20BrNO4
Molecular Weight310.19 g/mol
Exact Mass309.06
IUPAC Nametert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCO)[C@H](Br)C1
InChIInChI=1S/C11H20BrNO4/c1-11(2,3)17-10(15)13-6-8(12)9(7-13)16-5-4-14/h8-9,14H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyFJSGHPQXHOBEOW-VEDVMXKPSA-N
XLogP1.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
CID 114773115
tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
CID 165486355
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
CID 114772442
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate (CID 156519596) is tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCO)[C@H](Br)C1.
What is the InChIKey of tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate?
The InChIKey is FJSGHPQXHOBEOW-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H20BrNO4/c1-11(2,3)17-10(15)13-6-8(12)9(7-13)16-5-4-14/h8-9,14H,4-7H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156519596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).