1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C18H19ClFNO2 — CID 73012385

IUPAC1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2.ClH/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,21,22);1H
InChIKeyVTRSIQPSMZHHPY-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.55
Rot. Bonds4

About 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 73012385) has the molecular formula C18H19ClFNO2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID73012385
Molecular FormulaC18H19ClFNO2
Molecular Weight335.81 g/mol
Exact Mass335.11
IUPAC Name1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2.ClH/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,21,22);1H
InChIKeyVTRSIQPSMZHHPY-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.55
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
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 70033028
(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 70764719
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 73012385) is 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is VTRSIQPSMZHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2.ClH/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,21,22);1H.
What are the key properties of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 3.55, 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-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 73012385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).