methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate

C11H19NO4 — CID 71338982

IUPACmethyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C=C(C(OC)OC)N1CCCC1
InChIInChI=1S/C11H19NO4/c1-14-10(13)8-9(11(15-2)16-3)12-6-4-5-7-12/h8,11H,4-7H2,1-3H3
InChIKeyZIDNMKMGRVRDSN-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.76
Rot. Bonds5

About methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate

methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 71338982) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID71338982
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C=C(C(OC)OC)N1CCCC1
InChIInChI=1S/C11H19NO4/c1-14-10(13)8-9(11(15-2)16-3)12-6-4-5-7-12/h8,11H,4-7H2,1-3H3
InChIKeyZIDNMKMGRVRDSN-UHFFFAOYSA-N
XLogP0.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
CID 24976325
methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
CID 134848242
methyl 3-pyrrolidin-1-yl-4-trimethylsilylbut-2-enoate
CID 71412601
[(E)-3-methoxy-3-oxoprop-1-enyl] piperidine-1-carboxylate
CID 122455766
CID 123683302
CID 123683302
methyl (E)-3-cyclobutylbut-2-enoate
CID 89095849
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
CID 103263221
2-methoxy-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 153379158
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
methyl 3-(2-methylazepan-1-yl)prop-2-enoate
CID 79897147
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate (CID 71338982) is methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate is COC(=O)C=C(C(OC)OC)N1CCCC1.
What is the InChIKey of methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is ZIDNMKMGRVRDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-14-10(13)8-9(11(15-2)16-3)12-6-4-5-7-12/h8,11H,4-7H2,1-3H3.
What are the key properties of methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 71338982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).