methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate

C18H31NO6 — CID 11360308

IUPACmethyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate
SMILESCCOC1CC[C@H](CCC(O)CC(=O)/C(=C/OC)CC)N1C(=O)OC
InChIInChI=1S/C18H31NO6/c1-5-13(12-23-3)16(21)11-15(20)9-7-14-8-10-17(25-6-2)19(14)18(22)24-4/h12,14-15,17,20H,5-11H2,1-4H3/b13-12+/t14-,15?,17?/m0/s1
InChIKeyYCUCZELGYQPLSV-QQGJSZERSA-N
MW357.45 g/mol
LogP2.62
Rot. Bonds10

About methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate

methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate (PubChem CID 11360308) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate
PubChem CID11360308
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Namemethyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate
SMILESCCOC1CC[C@H](CCC(O)CC(=O)/C(=C/OC)CC)N1C(=O)OC
InChIInChI=1S/C18H31NO6/c1-5-13(12-23-3)16(21)11-15(20)9-7-14-8-10-17(25-6-2)19(14)18(22)24-4/h12,14-15,17,20H,5-11H2,1-4H3/b13-12+/t14-,15?,17?/m0/s1
InChIKeyYCUCZELGYQPLSV-QQGJSZERSA-N
XLogP2.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (5R)-2-ethoxy-5-[(6E)-6-(methoxymethylidene)-3,5-dioxooctyl]pyrrolidine-1-carboxylate
CID 11187383
methyl (5S)-2-ethoxy-5-[2-(5-ethyl-4-oxo-2,3-dihydropyran-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 11209564
methyl (5S)-2-ethoxy-5-[(6E)-6-(methoxymethylidene)-3,5-dioxooctyl]pyrrolidine-1-carboxylate
CID 101745160

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate (CID 11360308) is methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate is CCOC1CC[C@H](CCC(O)CC(=O)/C(=C/OC)CC)N1C(=O)OC.
What is the InChIKey of methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate?
The InChIKey is YCUCZELGYQPLSV-QQGJSZERSA-N. The full InChI is InChI=1S/C18H31NO6/c1-5-13(12-23-3)16(21)11-15(20)9-7-14-8-10-17(25-6-2)19(14)18(22)24-4/h12,14-15,17,20H,5-11H2,1-4H3/b13-12+/t14-,15?,17?/m0/s1.
What are the key properties of methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate?
methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-ethoxy-5-[(6E)-3-hydroxy-6-(methoxymethylidene)-5-oxooctyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11360308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).