methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate

C9H13NO3 — CID 102464445

IUPACmethyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C\C(=O)N1CCCC1
InChIInChI=1S/C9H13NO3/c1-13-9(12)5-4-8(11)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4-
InChIKeyDMJYELWOYXZEFI-PLNGDYQASA-N
MW183.21 g/mol
LogP0.34
Rot. Bonds2

About methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate

methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 102464445) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
PubChem CID102464445
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C\C(=O)N1CCCC1
InChIInChI=1S/C9H13NO3/c1-13-9(12)5-4-8(11)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4-
InChIKeyDMJYELWOYXZEFI-PLNGDYQASA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate (CID 102464445) is methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate is COC(=O)/C=C\C(=O)N1CCCC1.
What is the InChIKey of methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is DMJYELWOYXZEFI-PLNGDYQASA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)5-4-8(11)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4-.
What are the key properties of methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?
methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 102464445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).