5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid

C16H17ClN2O4 — CID 166275116

IUPAC5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCOC(CNC(=O)c1ccc(C(=O)O)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-19-12(7-8-13(19)16(21)22)15(20)18-9-14(23-2)10-3-5-11(17)6-4-10/h3-8,14H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWPUVTHUCGNVTLN-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.49
Rot. Bonds6

About 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid

5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 166275116) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID166275116
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCOC(CNC(=O)c1ccc(C(=O)O)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c1-19-12(7-8-13(19)16(21)22)15(20)18-9-14(23-2)10-3-5-11(17)6-4-10/h3-8,14H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWPUVTHUCGNVTLN-UHFFFAOYSA-N
XLogP2.49
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119144
2-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]-3-methoxypropanamide
CID 120990898
1-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334765
2-(aminomethyl)-N-[2-(4-chlorophenyl)-2-methoxyethyl]-1,3-thiazole-4-carboxamide
CID 119803141
N-[2-(4-chlorophenyl)-2-methoxyethyl]-2-(2-hydroxyphenyl)-2-methoxyacetamide
CID 167815021
N-[(2R)-2-(4-chlorophenyl)-2-methoxyethyl]-3-(3-methylphenyl)propanamide
CID 95777310
N-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-(3-methylphenyl)propanamide
CID 95777311
3-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclopentane-1-carboxamide
CID 119803119
1-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 124865728
3,5-dichloro-N-(2-methoxy-2-phenylethyl)-1H-indole-2-carboxamide
CID 60543987
1-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-[[(1S,2S)-2-hydroxycyclopentyl]methyl]urea
CID 95967673
(3S)-3-(4-chlorophenyl)-3-methoxypropanehydrazide
CID 125467780

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid (CID 166275116) is 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid is COC(CNC(=O)c1ccc(C(=O)O)n1C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is WPUVTHUCGNVTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-19-12(7-8-13(19)16(21)22)15(20)18-9-14(23-2)10-3-5-11(17)6-4-10/h3-8,14H,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid?
5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 166275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).