tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate

C15H27NO4 — CID 46854955

IUPACtert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC/C=C/C[C@@](O)(CO)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-9-15(19,11-17)12-8-7-10-16(12)13(18)20-14(2,3)4/h5-6,12,17,19H,7-11H2,1-4H3/b6-5+/t12-,15+/m0/s1
InChIKeyASYAQTKIWYVFOJ-UCNGNXAWSA-N
MW285.38 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 46854955) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID46854955
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC/C=C/C[C@@](O)(CO)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-9-15(19,11-17)12-8-7-10-16(12)13(18)20-14(2,3)4/h5-6,12,17,19H,7-11H2,1-4H3/b6-5+/t12-,15+/m0/s1
InChIKeyASYAQTKIWYVFOJ-UCNGNXAWSA-N
XLogP2.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
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 (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate (CID 46854955) is tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate is C/C=C/C[C@@](O)(CO)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ASYAQTKIWYVFOJ-UCNGNXAWSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-6-9-15(19,11-17)12-8-7-10-16(12)13(18)20-14(2,3)4/h5-6,12,17,19H,7-11H2,1-4H3/b6-5+/t12-,15+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).