methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate

C11H19NO4 — CID 10878940

IUPACmethyl (E)-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/b9-8+
InChIKeyZIDNMKMGRVRDSN-CMDGGOBGSA-N
MW229.28 g/mol
LogP0.76
Rot. Bonds5

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

methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 10878940) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID10878940
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (E)-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/b9-8+
InChIKeyZIDNMKMGRVRDSN-CMDGGOBGSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate (CID 10878940) is methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate is COC(=O)/C=C(\C(OC)OC)N1CCCC1.
What is the InChIKey of methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is ZIDNMKMGRVRDSN-CMDGGOBGSA-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/b9-8+.
What are the key properties of methyl (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate?
methyl (E)-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 (E)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 10878940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).