1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid

C11H15NO3 — CID 79104228

IUPAC1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCOCC2)c1
InChIInChI=1S/C11H15NO3/c13-11(14)10-1-4-12(8-10)7-9-2-5-15-6-3-9/h1,4,8-9H,2-3,5-7H2,(H,13,14)
InChIKeyCWLYEPQSFCIYSV-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.61
Rot. Bonds3

About 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid

1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 79104228) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID79104228
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCOCC2)c1
InChIInChI=1S/C11H15NO3/c13-11(14)10-1-4-12(8-10)7-9-2-5-15-6-3-9/h1,4,8-9H,2-3,5-7H2,(H,13,14)
InChIKeyCWLYEPQSFCIYSV-UHFFFAOYSA-N
XLogP1.61
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
CID 79109205
1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
CID 116522342
N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 66406332
1-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrrole-3-carboxylic acid
CID 79104478
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrole-3-carboxylic acid
CID 79104229
2-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117129285
1-propylpyrrole-3-carboxylic acid
CID 70182484
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108633
cyclopropyl-[1-[(4-methylmorpholin-2-yl)methyl]pyrrol-3-yl]methanone
CID 79182022
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid (CID 79104228) is 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CC2CCOCC2)c1.
What is the InChIKey of 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is CWLYEPQSFCIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c13-11(14)10-1-4-12(8-10)7-9-2-5-15-6-3-9/h1,4,8-9H,2-3,5-7H2,(H,13,14).
What are the key properties of 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid?
1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).