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

C20H24N2O5 — CID 125132212

IUPAC2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCO[C@@H](CC(=O)O)C3)c2C)cc1
InChIInChI=1S/C20H24N2O5/c1-13-10-18(14(2)22(13)15-4-6-16(26-3)7-5-15)20(25)21-8-9-27-17(12-21)11-19(23)24/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyBFEHXJPAXFZCFN-KRWDZBQOSA-N
MW372.42 g/mol
LogP2.42
Rot. Bonds5

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

2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 125132212) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
PubChem CID125132212
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCO[C@@H](CC(=O)O)C3)c2C)cc1
InChIInChI=1S/C20H24N2O5/c1-13-10-18(14(2)22(13)15-4-6-16(26-3)7-5-15)20(25)21-8-9-27-17(12-21)11-19(23)24/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyBFEHXJPAXFZCFN-KRWDZBQOSA-N
XLogP2.42
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120584
2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248444
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 120527598
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
2-[(2R)-4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)morpholin-2-yl]acetic acid
CID 124696632
2-[4-(4-methoxy-2-propan-2-yloxybenzoyl)morpholin-2-yl]acetic acid
CID 120687891
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
2-[4-(4-methoxypyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 136536333
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid (CID 125132212) is 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid is COc1ccc(-n2c(C)cc(C(=O)N3CCO[C@@H](CC(=O)O)C3)c2C)cc1.
What is the InChIKey of 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is BFEHXJPAXFZCFN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13-10-18(14(2)22(13)15-4-6-16(26-3)7-5-15)20(25)21-8-9-27-17(12-21)11-19(23)24/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 125132212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).