(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 70718156

IUPAC(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-14-7-4-5-10-17(14)18-12-23(13-19(18)21(25)26)20(24)15-8-6-9-16(11-15)22(2)3/h4-11,18-19H,12-13H2,1-3H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyFYICSPJZJOCNJN-RBUKOAKNSA-N
MW352.43 g/mol
LogP3.00
Rot. Bonds4

About (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70718156) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70718156
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-14-7-4-5-10-17(14)18-12-23(13-19(18)21(25)26)20(24)15-8-6-9-16(11-15)22(2)3/h4-11,18-19H,12-13H2,1-3H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyFYICSPJZJOCNJN-RBUKOAKNSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133110314
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70709412

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70718156) is (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FYICSPJZJOCNJN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-7-4-5-10-17(14)18-12-23(13-19(18)21(25)26)20(24)15-8-6-9-16(11-15)22(2)3/h4-11,18-19H,12-13H2,1-3H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70718156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).