tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate

C22H30BrNO4 — CID 135010359

IUPACtert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(C#C/C=C\C#CCBr)OC1CCCCO1
InChIInChI=1S/C22H30BrNO4/c1-22(2,3)28-21(25)24-16-11-12-18(24)19(13-7-5-4-6-9-15-23)27-20-14-8-10-17-26-20/h4-5,18-20H,8,10-12,14-17H2,1-3H3/b5-4-/t18-,19?,20?/m0/s1
InChIKeyJMZPCBJTBLWXLA-DEGLBSGXSA-N
MW452.39 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate (PubChem CID 135010359) has the molecular formula C22H30BrNO4 and a molecular weight of 452.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate
PubChem CID135010359
Molecular FormulaC22H30BrNO4
Molecular Weight452.39 g/mol
Exact Mass451.14
IUPAC Nametert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(C#C/C=C\C#CCBr)OC1CCCCO1
InChIInChI=1S/C22H30BrNO4/c1-22(2,3)28-21(25)24-16-11-12-18(24)19(13-7-5-4-6-9-15-23)27-20-14-8-10-17-26-20/h4-5,18-20H,8,10-12,14-17H2,1-3H3/b5-4-/t18-,19?,20?/m0/s1
InChIKeyJMZPCBJTBLWXLA-DEGLBSGXSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate (CID 135010359) is tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(C#C/C=C\C#CCBr)OC1CCCCO1.
What is the InChIKey of tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate?
The InChIKey is JMZPCBJTBLWXLA-DEGLBSGXSA-N. The full InChI is InChI=1S/C22H30BrNO4/c1-22(2,3)28-21(25)24-16-11-12-18(24)19(13-7-5-4-6-9-15-23)27-20-14-8-10-17-26-20/h4-5,18-20H,8,10-12,14-17H2,1-3H3/b5-4-/t18-,19?,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(Z)-8-bromo-1-(oxan-2-yloxy)oct-4-en-2,6-diynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135010359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).