(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid

C19H22N2O5 — CID 125120584

IUPAC(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCO[C@H](C(=O)O)C3)c2C)cc1
InChIInChI=1S/C19H22N2O5/c1-12-10-16(18(22)20-8-9-26-17(11-20)19(23)24)13(2)21(12)14-4-6-15(25-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyMNJLSHZBKFQXSZ-KRWDZBQOSA-N
MW358.39 g/mol
LogP2.03
Rot. Bonds4

About (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid

(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid (PubChem CID 125120584) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
PubChem CID125120584
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCO[C@H](C(=O)O)C3)c2C)cc1
InChIInChI=1S/C19H22N2O5/c1-12-10-16(18(22)20-8-9-26-17(11-20)19(23)24)13(2)21(12)14-4-6-15(25-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyMNJLSHZBKFQXSZ-KRWDZBQOSA-N
XLogP2.03
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.03
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

2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132212
(2S)-4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)morpholine-2-carboxamide
CID 94371459
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119595513
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
4-[(4-methoxyphenyl)-methylcarbamoyl]morpholine-2-carboxylic acid
CID 62003252
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid (CID 125120584) is (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid is COc1ccc(-n2c(C)cc(C(=O)N3CCO[C@H](C(=O)O)C3)c2C)cc1.
What is the InChIKey of (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is MNJLSHZBKFQXSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12-10-16(18(22)20-8-9-26-17(11-20)19(23)24)13(2)21(12)14-4-6-15(25-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid?
(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).