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

C12H22BrNO4 — CID 114773115

IUPACtert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
SMILESCOCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C12H22BrNO4/c1-12(2,3)18-11(15)14-7-9(13)10(8-14)17-6-5-16-4/h9-10H,5-8H2,1-4H3
InChIKeyULCAZEFFXWLSSO-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.03
Rot. Bonds4

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

tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate (PubChem CID 114773115) has the molecular formula C12H22BrNO4 and a molecular weight of 324.22 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
PubChem CID114773115
Molecular FormulaC12H22BrNO4
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Nametert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
SMILESCOCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C12H22BrNO4/c1-12(2,3)18-11(15)14-7-9(13)10(8-14)17-6-5-16-4/h9-10H,5-8H2,1-4H3
InChIKeyULCAZEFFXWLSSO-UHFFFAOYSA-N
XLogP2.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 156519596
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
CID 165486355
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
CID 114772442
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate (CID 114773115) is tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate is COCCOC1CN(C(=O)OC(C)(C)C)CC1Br.
What is the InChIKey of tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The InChIKey is ULCAZEFFXWLSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO4/c1-12(2,3)18-11(15)14-7-9(13)10(8-14)17-6-5-16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate has a molecular weight of 324.22 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114773115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).