1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H19Cl3N2O3 — CID 154750842

IUPAC1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C15H18Cl2N2O3.ClH/c1-18(8-10-4-5-11(16)12(17)7-10)14(20)9-19-6-2-3-13(19)15(21)22;/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,21,22);1H
InChIKeyPXQGWSCNFYQBDD-UHFFFAOYSA-N
MW381.69 g/mol
LogP2.92
Rot. Bonds5

About 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 154750842) has the molecular formula C15H19Cl3N2O3 and a molecular weight of 381.69 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID154750842
Molecular FormulaC15H19Cl3N2O3
Molecular Weight381.69 g/mol
Exact Mass380.05
IUPAC Name1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C15H18Cl2N2O3.ClH/c1-18(8-10-4-5-11(16)12(17)7-10)14(20)9-19-6-2-3-13(19)15(21)22;/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,21,22);1H
InChIKeyPXQGWSCNFYQBDD-UHFFFAOYSA-N
XLogP2.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119908936
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 111123262
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 55412914
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
(3R)-1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538132
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909272
2-cyclopentylsulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78884662
N-[(3,4-dichlorophenyl)methyl]-2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-methylacetamide
CID 34785448

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 154750842) is 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCCC1C(=O)O.Cl.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is PXQGWSCNFYQBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.ClH/c1-18(8-10-4-5-11(16)12(17)7-10)14(20)9-19-6-2-3-13(19)15(21)22;/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,21,22);1H.
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 381.69 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 154750842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).