4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

C16H24N2O4 — CID 120542427

IUPAC4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCn1c(C)cc(C(=O)NCC2(C(=O)O)CCOCC2)c1C
InChIInChI=1S/C16H24N2O4/c1-4-18-11(2)9-13(12(18)3)14(19)17-10-16(15(20)21)5-7-22-8-6-16/h9H,4-8,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJQWHBMIZGRDFTH-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.74
Rot. Bonds5

About 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542427) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542427
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCn1c(C)cc(C(=O)NCC2(C(=O)O)CCOCC2)c1C
InChIInChI=1S/C16H24N2O4/c1-4-18-11(2)9-13(12(18)3)14(19)17-10-16(15(20)21)5-7-22-8-6-16/h9H,4-8,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJQWHBMIZGRDFTH-UHFFFAOYSA-N
XLogP1.74
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542137
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 136578278
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438522

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542427) is 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is CCn1c(C)cc(C(=O)NCC2(C(=O)O)CCOCC2)c1C.
What is the InChIKey of 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JQWHBMIZGRDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-18-11(2)9-13(12(18)3)14(19)17-10-16(15(20)21)5-7-22-8-6-16/h9H,4-8,10H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).