(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C12H15NO4S — CID 106673651

IUPAC(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CN2CC(O)C(O)C2)c1
InChIInChI=1S/C12H15NO4S/c14-10-5-13(6-11(10)15)4-9-3-8(7-18-9)1-2-12(16)17/h1-3,7,10-11,14-15H,4-6H2,(H,16,17)/b2-1+
InChIKeyLJIHIXCTJYADJU-OWOJBTEDSA-N
MW269.32 g/mol
LogP0.38
Rot. Bonds4

About (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 106673651) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID106673651
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CN2CC(O)C(O)C2)c1
InChIInChI=1S/C12H15NO4S/c14-10-5-13(6-11(10)15)4-9-3-8(7-18-9)1-2-12(16)17/h1-3,7,10-11,14-15H,4-6H2,(H,16,17)/b2-1+
InChIKeyLJIHIXCTJYADJU-OWOJBTEDSA-N
XLogP0.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 106673651) is (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(CN2CC(O)C(O)C2)c1.
What is the InChIKey of (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LJIHIXCTJYADJU-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-10-5-13(6-11(10)15)4-9-3-8(7-18-9)1-2-12(16)17/h1-3,7,10-11,14-15H,4-6H2,(H,16,17)/b2-1+.
What are the key properties of (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 106673651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).