(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H18N4O3 — CID 70706037

IUPAC(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O3/c1-11-4-2-3-5-13(11)14-9-23(10-15(14)19(25)26)18(24)12-6-7-16-17(8-12)21-22-20-16/h2-8,14-15H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
InChIKeyNBPJTYJCQBDSBB-LSDHHAIUSA-N
MW350.38 g/mol
LogP2.21
Rot. Bonds3

About (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70706037) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70706037
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O3/c1-11-4-2-3-5-13(11)14-9-23(10-15(14)19(25)26)18(24)12-6-7-16-17(8-12)21-22-20-16/h2-8,14-15H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
InChIKeyNBPJTYJCQBDSBB-LSDHHAIUSA-N
XLogP2.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70718156
(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133110314
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70776574
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70779290
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70706037) is (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NBPJTYJCQBDSBB-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11-4-2-3-5-13(11)14-9-23(10-15(14)19(25)26)18(24)12-6-7-16-17(8-12)21-22-20-16/h2-8,14-15H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70706037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).