tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate

C20H33NO3 — CID 156638919

IUPACtert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)CC1(C)CC(CCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3/c1-7-10-16(8-2)13-20(6)14-17(11-9-12-22)15-21(20)18(23)24-19(3,4)5/h7-8,10,17,22H,1-2,9,11-15H2,3-6H3/b16-10+
InChIKeyNEQRSYJFMOTBIW-MHWRWJLKSA-N
MW335.49 g/mol
LogP4.46
Rot. Bonds7

About tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 156638919) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID156638919
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)CC1(C)CC(CCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3/c1-7-10-16(8-2)13-20(6)14-17(11-9-12-22)15-21(20)18(23)24-19(3,4)5/h7-8,10,17,22H,1-2,9,11-15H2,3-6H3/b16-10+
InChIKeyNEQRSYJFMOTBIW-MHWRWJLKSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate
CID 143834397
tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane
CID 156639082
Tert-butyl 2-(hydroxymethyl)-4-(6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate
CID 163226074
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate
CID 166139560
tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate
CID 166139647
tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate
CID 10661564
tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate
CID 143834399
tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate
CID 145195622
tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate
CID 156639083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate (CID 156638919) is tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate is C=C/C=C(\C=C)CC1(C)CC(CCCO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NEQRSYJFMOTBIW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H33NO3/c1-7-10-16(8-2)13-20(6)14-17(11-9-12-22)15-21(20)18(23)24-19(3,4)5/h7-8,10,17,22H,1-2,9,11-15H2,3-6H3/b16-10+.
What are the key properties of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156638919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).