but-2-enedioic acid;pyrrolidine

C8H13NO4 — CID 68720680

IUPACbut-2-enedioic acid;pyrrolidine
SMILESC1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H9N.C4H4O4/c1-2-4-5-3-1;5-3(6)1-2-4(7)8/h5H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCEWQXYIHVSLPDV-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.08
Rot. Bonds2

About but-2-enedioic acid;pyrrolidine

but-2-enedioic acid;pyrrolidine (PubChem CID 68720680) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is but-2-enedioic acid;pyrrolidine.

Molecular Properties

Compound Namebut-2-enedioic acid;pyrrolidine
PubChem CID68720680
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namebut-2-enedioic acid;pyrrolidine
SMILESC1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H9N.C4H4O4/c1-2-4-5-3-1;5-3(6)1-2-4(7)8/h5H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCEWQXYIHVSLPDV-UHFFFAOYSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.08
H-Bond Donors ≤ 53
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 but-2-enedioic acid;pyrrolidine?
The IUPAC name of but-2-enedioic acid;pyrrolidine (CID 68720680) is but-2-enedioic acid;pyrrolidine.
What is the SMILES notation for but-2-enedioic acid;pyrrolidine?
The canonical SMILES for but-2-enedioic acid;pyrrolidine is C1CCNC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;pyrrolidine?
The InChIKey is CEWQXYIHVSLPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.C4H4O4/c1-2-4-5-3-1;5-3(6)1-2-4(7)8/h5H,1-4H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;pyrrolidine?
but-2-enedioic acid;pyrrolidine has a molecular weight of 187.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;pyrrolidine is sourced from PubChem (CID 68720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).