1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid

C18H17Cl2NO2 — CID 134162557

IUPAC1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO2/c19-15-7-4-8-16(20)17(15)13-10-21(11-14(13)18(22)23)9-12-5-2-1-3-6-12/h1-8,13-14H,9-11H2,(H,22,23)
InChIKeyACDGVLUXWHCMFU-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.29
Rot. Bonds4

About 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 134162557) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID134162557
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO2/c19-15-7-4-8-16(20)17(15)13-10-21(11-14(13)18(22)23)9-12-5-2-1-3-6-12/h1-8,13-14H,9-11H2,(H,22,23)
InChIKeyACDGVLUXWHCMFU-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
(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
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
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
1-benzyl-4-(4,5-dichlorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carboxylic acid
CID 91302047
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid (CID 134162557) is 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1c1c(Cl)cccc1Cl.
What is the InChIKey of 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACDGVLUXWHCMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-15-7-4-8-16(20)17(15)13-10-21(11-14(13)18(22)23)9-12-5-2-1-3-6-12/h1-8,13-14H,9-11H2,(H,22,23).
What are the key properties of 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134162557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).