1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid

C18H19Cl2NO2 — CID 91302047

IUPAC1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1C1=CCC(Cl)C(Cl)=C1
InChIInChI=1S/C18H19Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-6,8,14-16H,7,9-11H2,(H,22,23)
InChIKeyGSVKXDRZDOHWHW-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.88
Rot. Bonds4

About 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid (PubChem CID 91302047) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid
PubChem CID91302047
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1C1=CCC(Cl)C(Cl)=C1
InChIInChI=1S/C18H19Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-6,8,14-16H,7,9-11H2,(H,22,23)
InChIKeyGSVKXDRZDOHWHW-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid (CID 91302047) is 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1C1=CCC(Cl)C(Cl)=C1.
What is the InChIKey of 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is GSVKXDRZDOHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-6,8,14-16H,7,9-11H2,(H,22,23).
What are the key properties of 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91302047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).