tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate

C24H36N2O4 — CID 146433719

IUPACtert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
SMILESC=C(/C=C(/OC)c1cccnc1C)CCCCOC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H36N2O4/c1-18(16-22(28-6)21-11-9-13-25-19(21)2)10-7-8-15-29-20-12-14-26(17-20)23(27)30-24(3,4)5/h9,11,13,16,20H,1,7-8,10,12,14-15,17H2,2-6H3/b22-16+
InChIKeyRCTWHEDTBQDARE-CJLVFECKSA-N
MW416.56 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate (PubChem CID 146433719) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
PubChem CID146433719
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Nametert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
SMILESC=C(/C=C(/OC)c1cccnc1C)CCCCOC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H36N2O4/c1-18(16-22(28-6)21-11-9-13-25-19(21)2)10-7-8-15-29-20-12-14-26(17-20)23(27)30-24(3,4)5/h9,11,13,16,20H,1,7-8,10,12,14-15,17H2,2-6H3/b22-16+
InChIKeyRCTWHEDTBQDARE-CJLVFECKSA-N
XLogP5.13
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 146427973
tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 175125856
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl (3R)-3-[4-[(2R)-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate
CID 146417264
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane
CID 142280893
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate (CID 146433719) is tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate is C=C(/C=C(/OC)c1cccnc1C)CCCCOC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate?
The InChIKey is RCTWHEDTBQDARE-CJLVFECKSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-18(16-22(28-6)21-11-9-13-25-19(21)2)10-7-8-15-29-20-12-14-26(17-20)23(27)30-24(3,4)5/h9,11,13,16,20H,1,7-8,10,12,14-15,17H2,2-6H3/b22-16+.
What are the key properties of tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146433719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).