4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid

C13H16N2O5 — CID 66236360

IUPAC4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)N(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-7(16)8-3-10(14-4-8)12(17)15(2)11-6-20-5-9(11)13(18)19/h3-4,9,11,14H,5-6H2,1-2H3,(H,18,19)
InChIKeyMTOXQWIBPLPMEG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.39
Rot. Bonds4

About 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid

4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236360) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66236360
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)N(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-7(16)8-3-10(14-4-8)12(17)15(2)11-6-20-5-9(11)13(18)19/h3-4,9,11,14H,5-6H2,1-2H3,(H,18,19)
InChIKeyMTOXQWIBPLPMEG-UHFFFAOYSA-N
XLogP0.39
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1H-imidazole-5-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66238171
4-[[4-(dimethylamino)benzoyl]-methylamino]oxolane-3-carboxylic acid
CID 66235943
4-[(2,5-dimethylfuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236338
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66236756
4-[(1,5-dimethylpyrazole-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 114218928
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[methyl-(1-methylimidazole-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 107971541
4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 107813167
4-[(6-methoxypyridine-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236943
4-[(2-bromofuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 106851090
4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237354

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid (CID 66236360) is 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid is CC(=O)c1c[nH]c(C(=O)N(C)C2COCC2C(=O)O)c1.
What is the InChIKey of 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MTOXQWIBPLPMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7(16)8-3-10(14-4-8)12(17)15(2)11-6-20-5-9(11)13(18)19/h3-4,9,11,14H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid?
4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1H-pyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).