1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C15H19Cl2NO2 — CID 63148676

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-12(16)13(17)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyFXSTXBZZBVMJCZ-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.07
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63148676) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63148676
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-12(16)13(17)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyFXSTXBZZBVMJCZ-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(s)-1-(3,4-Dichlorobenzyl)pyrrolidine-2-carboxylic acid
CID 12016717
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 10427930
1-[(2-Chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
1-[(2-Chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63148183
1-[(2-Chloro-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63148346
1-[(2-Chloro-6-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148449
1-[(2-Chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63148469
1-[(2-Chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152560
1-[(3,4-Dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710006
1-[(2,4-Dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710009
1-[(4-Chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710728
1-[(3-Chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710729

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63148676) is 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is FXSTXBZZBVMJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-12(16)13(17)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 316.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).