but-2-enedioic acid;pyrrolidin-3-ol

C8H13NO5 — CID 75080947

IUPACbut-2-enedioic acid;pyrrolidin-3-ol
SMILESO=C(O)C=CC(=O)O.OC1CCNC1
InChIInChI=1S/C4H9NO.C4H4O4/c6-4-1-2-5-3-4;5-3(6)1-2-4(7)8/h4-6H,1-3H2;1-2H,(H,5,6)(H,7,8)
InChIKeyZGCOMWZTBLRIDR-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.95
Rot. Bonds2

About but-2-enedioic acid;pyrrolidin-3-ol

but-2-enedioic acid;pyrrolidin-3-ol (PubChem CID 75080947) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is but-2-enedioic acid;pyrrolidin-3-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;pyrrolidin-3-ol
PubChem CID75080947
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namebut-2-enedioic acid;pyrrolidin-3-ol
SMILESO=C(O)C=CC(=O)O.OC1CCNC1
InChIInChI=1S/C4H9NO.C4H4O4/c6-4-1-2-5-3-4;5-3(6)1-2-4(7)8/h4-6H,1-3H2;1-2H,(H,5,6)(H,7,8)
InChIKeyZGCOMWZTBLRIDR-UHFFFAOYSA-N
XLogP-0.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;pyrrolidin-3-ol?
The IUPAC name of but-2-enedioic acid;pyrrolidin-3-ol (CID 75080947) is but-2-enedioic acid;pyrrolidin-3-ol.
What is the SMILES notation for but-2-enedioic acid;pyrrolidin-3-ol?
The canonical SMILES for but-2-enedioic acid;pyrrolidin-3-ol is O=C(O)C=CC(=O)O.OC1CCNC1.
What is the InChIKey of but-2-enedioic acid;pyrrolidin-3-ol?
The InChIKey is ZGCOMWZTBLRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C4H4O4/c6-4-1-2-5-3-4;5-3(6)1-2-4(7)8/h4-6H,1-3H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;pyrrolidin-3-ol?
but-2-enedioic acid;pyrrolidin-3-ol has a molecular weight of 203.19 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;pyrrolidin-3-ol is sourced from PubChem (CID 75080947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).