(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C18H21N3O3 — CID 70779290

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)Cn2nccc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)18(23)24)17(22)11-21-13(2)7-8-19-21/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYHBIUJNOYRKYEG-JKSUJKDBSA-N
MW327.38 g/mol
LogP1.83
Rot. Bonds4

About (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70779290) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70779290
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)Cn2nccc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)18(23)24)17(22)11-21-13(2)7-8-19-21/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYHBIUJNOYRKYEG-JKSUJKDBSA-N
XLogP1.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylphenyl)-1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78085040
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70776574
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70709412
(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70780920
(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70781787
(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70768366
(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70718156
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 70779290) is (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)Cn2nccc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YHBIUJNOYRKYEG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)18(23)24)17(22)11-21-13(2)7-8-19-21/h3-8,15-16H,9-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70779290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).