tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C28H47NO4 — CID 143435312

IUPACtert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\C/C(=C\CC)COC(/C=C\C(C)OCC1CCCN1C(=O)OC(C)(C)C)=C/CC
InChIInChI=1S/C28H47NO4/c1-8-11-12-16-24(14-9-2)21-32-26(15-10-3)19-18-23(4)31-22-25-17-13-20-29(25)27(30)33-28(5,6)7/h11-12,14-15,18-19,23,25H,8-10,13,16-17,20-22H2,1-7H3/b12-11-,19-18-,24-14+,26-15+
InChIKeyCQBHMZSWOZEFDL-VCNYBDFWSA-N
MW461.69 g/mol
LogP7.35
Rot. Bonds13

About tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 143435312) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID143435312
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Nametert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\C/C(=C\CC)COC(/C=C\C(C)OCC1CCCN1C(=O)OC(C)(C)C)=C/CC
InChIInChI=1S/C28H47NO4/c1-8-11-12-16-24(14-9-2)21-32-26(15-10-3)19-18-23(4)31-22-25-17-13-20-29(25)27(30)33-28(5,6)7/h11-12,14-15,18-19,23,25H,8-10,13,16-17,20-22H2,1-7H3/b12-11-,19-18-,24-14+,26-15+
InChIKeyCQBHMZSWOZEFDL-VCNYBDFWSA-N
XLogP7.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate
CID 145138492
tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59725082
1-O-tert-butyl 2-O-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl] pyrrolidine-1,2-dicarboxylate
CID 59805035
5-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methyl-3-propyl-1,3-oxazolidin-2-one
CID 69225325
1-O-tert-butyl 2-O-(2,6,10,14,19,23-hexamethylhexacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenyl) pyrrolidine-1,2-dicarboxylate
CID 72566803
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
tert-butyl (4R,5R)-4-[(dimethylamino)methyl]-5-hexa-1,3,5-trien-3-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90799248
tert-butyl 2-(3,4-dihydro-2H-pyran-6-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 90964356
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate
CID 142151784
(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene
CID 143125345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 143435312) is tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC/C=C\C/C(=C\CC)COC(/C=C\C(C)OCC1CCCN1C(=O)OC(C)(C)C)=C/CC.
What is the InChIKey of tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CQBHMZSWOZEFDL-VCNYBDFWSA-N. The full InChI is InChI=1S/C28H47NO4/c1-8-11-12-16-24(14-9-2)21-32-26(15-10-3)19-18-23(4)31-22-25-17-13-20-29(25)27(30)33-28(5,6)7/h11-12,14-15,18-19,23,25H,8-10,13,16-17,20-22H2,1-7H3/b12-11-,19-18-,24-14+,26-15+.
What are the key properties of tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 461.69 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3Z,5E)-5-[(Z,2E)-2-propylidenehept-4-enoxy]octa-3,5-dien-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).