5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde

C10H13NO3S — CID 130608368

IUPAC5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCC(O)(CO)C2)s1
InChIInChI=1S/C10H13NO3S/c12-5-8-1-2-9(15-8)11-4-3-10(14,6-11)7-13/h1-2,5,13-14H,3-4,6-7H2
InChIKeyIYDYWPLGAKTFGV-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.49
Rot. Bonds3

About 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde

5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde (PubChem CID 130608368) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde
PubChem CID130608368
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCC(O)(CO)C2)s1
InChIInChI=1S/C10H13NO3S/c12-5-8-1-2-9(15-8)11-4-3-10(14,6-11)7-13/h1-2,5,13-14H,3-4,6-7H2
InChIKeyIYDYWPLGAKTFGV-UHFFFAOYSA-N
XLogP0.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-hydroxyethyl)piperidin-1-yl]thiophene-2-carbaldehyde
CID 107227802
5-[2-(hydroxymethyl)morpholin-4-yl]thiophene-2-carbaldehyde
CID 81205138
1-(5-formylthiophen-2-yl)azetidine-3-carboxamide
CID 131071616
1-(5-bromopyrimidin-4-yl)-3-(hydroxymethyl)pyrrolidin-3-ol
CID 130647206
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 60658709
3-(aminomethyl)-1-(2-chlorophenyl)pyrrolidin-3-ol
CID 115035884
3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 77082470
4-benzyl-1-phenylpiperidin-4-ol
CID 106820760
5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde
CID 2561581
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082
(3R)-3-(hydroxymethyl)-1-(6-methylpyridazin-3-yl)sulfonylpyrrolidin-3-ol
CID 134378722
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde (CID 130608368) is 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde is O=Cc1ccc(N2CCC(O)(CO)C2)s1.
What is the InChIKey of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde?
The InChIKey is IYDYWPLGAKTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-5-8-1-2-9(15-8)11-4-3-10(14,6-11)7-13/h1-2,5,13-14H,3-4,6-7H2.
What are the key properties of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde?
5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde has a molecular weight of 227.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 130608368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).