1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid

C19H18N2O2 — CID 75217583

IUPAC1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C19H18N2O2/c20-10-14-6-8-16(9-7-14)17-12-21(13-18(17)19(22)23)11-15-4-2-1-3-5-15/h1-9,17-18H,11-13H2,(H,22,23)
InChIKeyHXMURTACIZLHLQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.86
Rot. Bonds4

About 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 75217583) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
PubChem CID75217583
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C19H18N2O2/c20-10-14-6-8-16(9-7-14)17-12-21(13-18(17)19(22)23)11-15-4-2-1-3-5-15/h1-9,17-18H,11-13H2,(H,22,23)
InChIKeyHXMURTACIZLHLQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
(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-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
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
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166268368
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid (CID 75217583) is 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1.
What is the InChIKey of 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HXMURTACIZLHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-10-14-6-8-16(9-7-14)17-12-21(13-18(17)19(22)23)11-15-4-2-1-3-5-15/h1-9,17-18H,11-13H2,(H,22,23).
What are the key properties of 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 75217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).