(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid

C21H23N3O2 — CID 166268368

IUPAC(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C#N)cc1CN1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23N3O2/c1-23(2)20-9-8-15(11-22)10-17(20)12-24-13-18(19(14-24)21(25)26)16-6-4-3-5-7-16/h3-10,18-19H,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyLVDWTAOSRXQHRY-MOPGFXCFSA-N
MW349.43 g/mol
LogP2.92
Rot. Bonds5

About (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166268368) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166268368
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C#N)cc1CN1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23N3O2/c1-23(2)20-9-8-15(11-22)10-17(20)12-24-13-18(19(14-24)21(25)26)16-6-4-3-5-7-16/h3-10,18-19H,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyLVDWTAOSRXQHRY-MOPGFXCFSA-N
XLogP2.92
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3S,4R)-4-(4-chlorophenyl)-1-[(5-cyanothiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166263877
methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate
CID 18789551

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 166268368) is (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid is CN(C)c1ccc(C#N)cc1CN1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is LVDWTAOSRXQHRY-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23(2)20-9-8-15(11-22)10-17(20)12-24-13-18(19(14-24)21(25)26)16-6-4-3-5-7-16/h3-10,18-19H,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[5-cyano-2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166268368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).