2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid

C20H24N2O4 — CID 120527598

IUPAC2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCOC(CC(=O)O)C2)c1C
InChIInChI=1S/C20H24N2O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)20(25)21-8-9-26-16(12-21)11-19(23)24/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyXQGATCWTSOWFHP-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid

2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 120527598) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
PubChem CID120527598
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCOC(CC(=O)O)C2)c1C
InChIInChI=1S/C20H24N2O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)20(25)21-8-9-26-16(12-21)11-19(23)24/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyXQGATCWTSOWFHP-UHFFFAOYSA-N
XLogP2.72
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.72
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-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248444
2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132212
2-[(2R)-4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)morpholin-2-yl]acetic acid
CID 124696632
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone
CID 119413144
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone;hydrochloride
CID 119413143
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
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
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 95584396
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
2-[(2R)-4-[5-methyl-2-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125150614
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid (CID 120527598) is 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid is Cc1ccccc1-n1c(C)cc(C(=O)N2CCOC(CC(=O)O)C2)c1C.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is XQGATCWTSOWFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-6-4-5-7-18(13)22-14(2)10-17(15(22)3)20(25)21-8-9-26-16(12-21)11-19(23)24/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 120527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).