2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid

C21H26N2O4 — CID 119248444

IUPAC2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)N3CCOC(CC(=O)O)C3)c2C)c1
InChIInChI=1S/C21H26N2O4/c1-13-7-14(2)9-17(8-13)23-15(3)10-19(16(23)4)21(26)22-5-6-27-18(12-22)11-20(24)25/h7-10,18H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyAUFRIACNBXCLCP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid

2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 119248444) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
PubChem CID119248444
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)N3CCOC(CC(=O)O)C3)c2C)c1
InChIInChI=1S/C21H26N2O4/c1-13-7-14(2)9-17(8-13)23-15(3)10-19(16(23)4)21(26)22-5-6-27-18(12-22)11-20(24)25/h7-10,18H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyAUFRIACNBXCLCP-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132212
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 120527598
2-[(2R)-4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)morpholin-2-yl]acetic acid
CID 124696632
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
2-[4-(5-chloro-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82883345
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[(2R)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 125134078
2-[(2R)-4-[5-methyl-2-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125150614
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
2-[4-(2,5-dihydroxybenzoyl)morpholin-2-yl]acetic acid
CID 107721729
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 95584396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid (CID 119248444) is 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid is Cc1cc(C)cc(-n2c(C)cc(C(=O)N3CCOC(CC(=O)O)C3)c2C)c1.
What is the InChIKey of 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is AUFRIACNBXCLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-7-14(2)9-17(8-13)23-15(3)10-19(16(23)4)21(26)22-5-6-27-18(12-22)11-20(24)25/h7-10,18H,5-6,11-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 370.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).