1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C15H15ClN2O3 — CID 79324059

IUPAC1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-17(9-11-4-2-5-12(16)8-11)14(19)10-18-7-3-6-13(18)15(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyTZIQVNBNEJYMRV-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324059) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324059
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-17(9-11-4-2-5-12(16)8-11)14(19)10-18-7-3-6-13(18)15(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyTZIQVNBNEJYMRV-UHFFFAOYSA-N
XLogP2.50
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975494
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CID 95326255
N-[(3-chlorophenyl)methyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18135929
N-[(3-chlorophenyl)methyl]-2-[4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 62400746
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 26893063
N-[(3-chlorophenyl)methyl]-N-methyl-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27795386
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324059) is 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is CN(Cc1cccc(Cl)c1)C(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is TZIQVNBNEJYMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-17(9-11-4-2-5-12(16)8-11)14(19)10-18-7-3-6-13(18)15(20)21/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).