(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid

C19H18N2O2 — CID 46839570

IUPAC(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H18N2O2/c20-10-15-7-4-8-16(9-15)17-12-21(13-18(17)19(22)23)11-14-5-2-1-3-6-14/h1-9,17-18H,11-13H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyXBNWUQVYYOLSGF-MSOLQXFVSA-N
MW306.37 g/mol
LogP2.86
Rot. Bonds4

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

(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 46839570) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
PubChem CID46839570
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H18N2O2/c20-10-15-7-4-8-16(9-15)17-12-21(13-18(17)19(22)23)11-14-5-2-1-3-6-14/h1-9,17-18H,11-13H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyXBNWUQVYYOLSGF-MSOLQXFVSA-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

methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166268368
(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-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid (CID 46839570) is (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid is N#Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBNWUQVYYOLSGF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-10-15-7-4-8-16(9-15)17-12-21(13-18(17)19(22)23)11-14-5-2-1-3-6-14/h1-9,17-18H,11-13H2,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3-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 (3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).