tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate

C19H33NO4 — CID 142151784

IUPACtert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCC(=C)COC[C@@H]1CCC(COC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-7-8-9-15(2)12-23-14-17-11-10-16(13-22-6)20(17)18(21)24-19(3,4)5/h7,16-17H,1-2,8-14H2,3-6H3/t16?,17-/m0/s1
InChIKeyBVYLVOPKLHATBS-DJNXLDHESA-N
MW339.48 g/mol
LogP3.94
Rot. Bonds9

About tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 142151784) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate
PubChem CID142151784
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCC(=C)COC[C@@H]1CCC(COC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-7-8-9-15(2)12-23-14-17-11-10-16(13-22-6)20(17)18(21)24-19(3,4)5/h7,16-17H,1-2,8-14H2,3-6H3/t16?,17-/m0/s1
InChIKeyBVYLVOPKLHATBS-DJNXLDHESA-N
XLogP3.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate (CID 142151784) is tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate is C=CCCC(=C)COC[C@@H]1CCC(COC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BVYLVOPKLHATBS-DJNXLDHESA-N. The full InChI is InChI=1S/C19H33NO4/c1-7-8-9-15(2)12-23-14-17-11-10-16(13-22-6)20(17)18(21)24-19(3,4)5/h7,16-17H,1-2,8-14H2,3-6H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-(methoxymethyl)-5-(2-methylidenehex-5-enoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142151784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).