tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate

C22H37NO4 — CID 145195622

IUPACtert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)C(O)C(C)C(C)C(OC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO4/c1-9-12-17(10-2)19(24)15(3)16(4)20(26-8)18-13-11-14-23(18)21(25)27-22(5,6)7/h9-10,12,15-16,18-20,24H,1-2,11,13-14H2,3-8H3/b17-12+
InChIKeyTWUCHPIBJSBNJE-SFQUDFHCSA-N
MW379.54 g/mol
LogP4.33
Rot. Bonds8

About tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate (PubChem CID 145195622) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate
PubChem CID145195622
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Nametert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)C(O)C(C)C(C)C(OC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO4/c1-9-12-17(10-2)19(24)15(3)16(4)20(26-8)18-13-11-14-23(18)21(25)27-22(5,6)7/h9-10,12,15-16,18-20,24H,1-2,11,13-14H2,3-8H3/b17-12+
InChIKeyTWUCHPIBJSBNJE-SFQUDFHCSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
CID 15382350
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
CID 166676900
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate (CID 145195622) is tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate is C=C/C=C(\C=C)C(O)C(C)C(C)C(OC)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate?
The InChIKey is TWUCHPIBJSBNJE-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H37NO4/c1-9-12-17(10-2)19(24)15(3)16(4)20(26-8)18-13-11-14-23(18)21(25)27-22(5,6)7/h9-10,12,15-16,18-20,24H,1-2,11,13-14H2,3-8H3/b17-12+.
What are the key properties of tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145195622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).