tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate

C15H27NO4 — CID 135014237

IUPACtert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-8-12(17)11-9-10-13(19-7-2)16(11)14(18)20-15(3,4)5/h6,11-13,17H,1,7-10H2,2-5H3/t11-,12?,13?/m0/s1
InChIKeyUUBJGUYOFHNRJE-HIFPTAJRSA-N
MW285.38 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate

tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 135014237) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
PubChem CID135014237
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-8-12(17)11-9-10-13(19-7-2)16(11)14(18)20-15(3,4)5/h6,11-13,17H,1,7-10H2,2-5H3/t11-,12?,13?/m0/s1
InChIKeyUUBJGUYOFHNRJE-HIFPTAJRSA-N
XLogP2.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate (CID 135014237) is tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate is C=CCC(O)[C@@H]1CCC(OCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The InChIKey is UUBJGUYOFHNRJE-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-8-12(17)11-9-10-13(19-7-2)16(11)14(18)20-15(3,4)5/h6,11-13,17H,1,7-10H2,2-5H3/t11-,12?,13?/m0/s1.
What are the key properties of tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-ethoxy-5-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135014237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).