(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

C20H22N2O3 — CID 133113295

IUPAC(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCN(C)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H22N2O3/c1-21(2)16-10-6-9-15(11-16)19(23)22-12-17(18(13-22)20(24)25)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyYIDBMQCNJGORRH-MSOLQXFVSA-N
MW338.41 g/mol
LogP2.69
Rot. Bonds4

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

(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133113295) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133113295
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCN(C)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H22N2O3/c1-21(2)16-10-6-9-15(11-16)19(23)22-12-17(18(13-22)20(24)25)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyYIDBMQCNJGORRH-MSOLQXFVSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70718156
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 156606417
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 133113295) is (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid is CN(C)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is YIDBMQCNJGORRH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-21(2)16-10-6-9-15(11-16)19(23)22-12-17(18(13-22)20(24)25)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133113295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).