tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene

C23H40N2O2 — CID 142045085

IUPACtert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene
SMILESC/C=C(\C=C/CC)/C=C/CN(C)CC1CCCN1C(=O)OC(C)(C)C.C=C
InChIInChI=1S/C21H36N2O2.C2H4/c1-7-9-12-18(8-2)13-10-15-22(6)17-19-14-11-16-23(19)20(24)25-21(3,4)5;1-2/h8-10,12-13,19H,7,11,14-17H2,1-6H3;1-2H2/b12-9-,13-10+,18-8+;
InChIKeyNMUZWOFZTSTHBL-JFKCFFIKSA-N
MW376.59 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene

tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene (PubChem CID 142045085) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene.

Molecular Properties

Compound Nametert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene
PubChem CID142045085
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Nametert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene
SMILESC/C=C(\C=C/CC)/C=C/CN(C)CC1CCCN1C(=O)OC(C)(C)C.C=C
InChIInChI=1S/C21H36N2O2.C2H4/c1-7-9-12-18(8-2)13-10-15-22(6)17-19-14-11-16-23(19)20(24)25-21(3,4)5;1-2/h8-10,12-13,19H,7,11,14-17H2,1-6H3;1-2H2/b12-9-,13-10+,18-8+;
InChIKeyNMUZWOFZTSTHBL-JFKCFFIKSA-N
XLogP5.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene?
The IUPAC name of tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene (CID 142045085) is tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene.
What is the SMILES notation for tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene?
The canonical SMILES for tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene is C/C=C(\C=C/CC)/C=C/CN(C)CC1CCCN1C(=O)OC(C)(C)C.C=C.
What is the InChIKey of tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene?
The InChIKey is NMUZWOFZTSTHBL-JFKCFFIKSA-N. The full InChI is InChI=1S/C21H36N2O2.C2H4/c1-7-9-12-18(8-2)13-10-15-22(6)17-19-14-11-16-23(19)20(24)25-21(3,4)5;1-2/h8-10,12-13,19H,7,11,14-17H2,1-6H3;1-2H2/b12-9-,13-10+,18-8+;.
What are the key properties of tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene?
tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene has a molecular weight of 376.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene is sourced from PubChem (CID 142045085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).