1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate

C13H22BrNO5 — CID 58331119

IUPAC1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](OCCBr)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrNO5/c1-13(2,3)20-12(17)15-8-9(19-6-5-14)7-10(15)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeyLUHXWFJXPHDYLF-RGURZIINSA-N
MW352.23 g/mol
LogP1.95
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 58331119) has the molecular formula C13H22BrNO5 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID58331119
Molecular FormulaC13H22BrNO5
Molecular Weight352.23 g/mol
Exact Mass351.07
IUPAC Name1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](OCCBr)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrNO5/c1-13(2,3)20-12(17)15-8-9(19-6-5-14)7-10(15)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeyLUHXWFJXPHDYLF-RGURZIINSA-N
XLogP1.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 143896171
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
azane;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 160879696

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate (CID 58331119) is 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)C1C[C@H](OCCBr)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LUHXWFJXPHDYLF-RGURZIINSA-N. The full InChI is InChI=1S/C13H22BrNO5/c1-13(2,3)20-12(17)15-8-9(19-6-5-14)7-10(15)11(16)18-4/h9-10H,5-8H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 352.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58331119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).