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

C14H20N2O4 — CID 115438424

IUPAC4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)n1C
InChIInChI=1S/C14H20N2O4/c1-10-3-4-11(16(10)2)12(17)15-9-14(13(18)19)5-7-20-8-6-14/h3-4H,5-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyGJRPZMREHRVCHF-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.94
Rot. Bonds4

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

4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438424) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438424
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)n1C
InChIInChI=1S/C14H20N2O4/c1-10-3-4-11(16(10)2)12(17)15-9-14(13(18)19)5-7-20-8-6-14/h3-4H,5-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyGJRPZMREHRVCHF-UHFFFAOYSA-N
XLogP0.94
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 99578340
4-[[(2-methylcyclopentene-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542195
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438507
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438522
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115438424) is 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)n1C.
What is the InChIKey of 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GJRPZMREHRVCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-3-4-11(16(10)2)12(17)15-9-14(13(18)19)5-7-20-8-6-14/h3-4H,5-9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).