4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

C17H26N2O4 — CID 120542073

IUPAC4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)n1C(C)C
InChIInChI=1S/C17H26N2O4/c1-11(2)19-12(3)9-14(13(19)4)15(20)18-10-17(16(21)22)5-7-23-8-6-17/h9,11H,5-8,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyWIURWUHXNGDXCQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.30
Rot. Bonds5

About 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542073) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542073
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)n1C(C)C
InChIInChI=1S/C17H26N2O4/c1-11(2)19-12(3)9-14(13(19)4)15(20)18-10-17(16(21)22)5-7-23-8-6-17/h9,11H,5-8,10H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyWIURWUHXNGDXCQ-UHFFFAOYSA-N
XLogP2.30
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
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
2,5-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 55658501
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
3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
CID 119237626

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542073) is 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)n1C(C)C.
What is the InChIKey of 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is WIURWUHXNGDXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)19-12(3)9-14(13(19)4)15(20)18-10-17(16(21)22)5-7-23-8-6-17/h9,11H,5-8,10H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).