1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid

C15H19ClN2O3 — CID 119353706

IUPAC1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)C(C(=O)N1CCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-17(2)13(10-4-3-5-12(16)8-10)14(19)18-7-6-11(9-18)15(20)21/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyPQYKUAMFQRWFSH-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353706) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119353706
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)C(C(=O)N1CCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-17(2)13(10-4-3-5-12(16)8-10)14(19)18-7-6-11(9-18)15(20)21/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyPQYKUAMFQRWFSH-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 125148409
2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 111781942
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 72849565
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid (CID 119353706) is 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid is CN(C)C(C(=O)N1CCC(C(=O)O)C1)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PQYKUAMFQRWFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-17(2)13(10-4-3-5-12(16)8-10)14(19)18-7-6-11(9-18)15(20)21/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).