methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate

C14H23NO3 — CID 11288245

IUPACmethyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(\COCC=C(C)C)N1CCCC1
InChIInChI=1S/C14H23NO3/c1-12(2)6-9-18-11-13(10-14(16)17-3)15-7-4-5-8-15/h6,10H,4-5,7-9,11H2,1-3H3/b13-10+
InChIKeyZMKXILDODNWCFQ-JLHYYAGUSA-N
MW253.34 g/mol
LogP2.12
Rot. Bonds6

About methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate

methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 11288245) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID11288245
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(\COCC=C(C)C)N1CCCC1
InChIInChI=1S/C14H23NO3/c1-12(2)6-9-18-11-13(10-14(16)17-3)15-7-4-5-8-15/h6,10H,4-5,7-9,11H2,1-3H3/b13-10+
InChIKeyZMKXILDODNWCFQ-JLHYYAGUSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate (CID 11288245) is methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate is COC(=O)/C=C(\COCC=C(C)C)N1CCCC1.
What is the InChIKey of methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is ZMKXILDODNWCFQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H23NO3/c1-12(2)6-9-18-11-13(10-14(16)17-3)15-7-4-5-8-15/h6,10H,4-5,7-9,11H2,1-3H3/b13-10+.
What are the key properties of methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate?
methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-methylbut-2-enoxy)-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 11288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).