(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

C13H13NO3 — CID 10513684

IUPAC(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+
InChIKeySMWOSZUZMNXRKC-VMPITWQZSA-N
MW231.25 g/mol
LogP1.91
Rot. Bonds3

About (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 10513684) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID10513684
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+
InChIKeySMWOSZUZMNXRKC-VMPITWQZSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 10513684) is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is SMWOSZUZMNXRKC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10513684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).