(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

C13H15NO4S — CID 112628119

IUPAC(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC(CO)C2)s1
InChIInChI=1S/C13H15NO4S/c15-8-9-5-6-14(7-9)13(18)11-3-1-10(19-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+
InChIKeyXTGZGSFZLWLMPV-DUXPYHPUSA-N
MW281.33 g/mol
LogP1.30
Rot. Bonds4

About (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 112628119) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID112628119
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC(CO)C2)s1
InChIInChI=1S/C13H15NO4S/c15-8-9-5-6-14(7-9)13(18)11-3-1-10(19-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+
InChIKeyXTGZGSFZLWLMPV-DUXPYHPUSA-N
XLogP1.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 81219453
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115966675
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 77109995
(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 102935373
3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 76981043
(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79998974
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950834

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 112628119) is (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N2CCC(CO)C2)s1.
What is the InChIKey of (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XTGZGSFZLWLMPV-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-8-9-5-6-14(7-9)13(18)11-3-1-10(19-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 112628119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).