[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate

C13H15NO4 — CID 141166848

IUPAC[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N2C(O)CCC2O)c1
InChIInChI=1S/C13H15NO4/c1-2-13(17)18-10-5-3-4-9(8-10)14-11(15)6-7-12(14)16/h2-5,8,11-12,15-16H,1,6-7H2
InChIKeyDSJWWSYTJUSJCD-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds3

About [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate

[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate (PubChem CID 141166848) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate
PubChem CID141166848
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N2C(O)CCC2O)c1
InChIInChI=1S/C13H15NO4/c1-2-13(17)18-10-5-3-4-9(8-10)14-11(15)6-7-12(14)16/h2-5,8,11-12,15-16H,1,6-7H2
InChIKeyDSJWWSYTJUSJCD-UHFFFAOYSA-N
XLogP1.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate?
The IUPAC name of [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate (CID 141166848) is [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate?
The canonical SMILES for [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1cccc(N2C(O)CCC2O)c1.
What is the InChIKey of [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate?
The InChIKey is DSJWWSYTJUSJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-13(17)18-10-5-3-4-9(8-10)14-11(15)6-7-12(14)16/h2-5,8,11-12,15-16H,1,6-7H2.
What are the key properties of [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate?
[3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dihydroxypyrrolidin-1-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 141166848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).