4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid

C13H17NO4 — CID 114604636

IUPAC4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCCCO2)c1
InChIInChI=1S/C13H17NO4/c1-9(15)10-6-12(13(16)17)14(7-10)8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,16,17)
InChIKeyKWTWTZKMRWVZKU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.96
Rot. Bonds4

About 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid

4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 114604636) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID114604636
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCCCO2)c1
InChIInChI=1S/C13H17NO4/c1-9(15)10-6-12(13(16)17)14(7-10)8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,16,17)
InChIKeyKWTWTZKMRWVZKU-UHFFFAOYSA-N
XLogP1.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114106812
4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604126
4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 106003546
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1-(oxan-2-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875071
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604838

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid (CID 114604636) is 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CC2CCCCO2)c1.
What is the InChIKey of 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is KWTWTZKMRWVZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)10-6-12(13(16)17)14(7-10)8-11-4-2-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).