(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H21NO4S — CID 70778558

IUPAC(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1
InChIInChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(25-17)11-24-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyPUYOVWUVEJEKAN-JKSUJKDBSA-N
MW359.45 g/mol
LogP3.14
Rot. Bonds5

About (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70778558) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70778558
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1
InChIInChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(25-17)11-24-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyPUYOVWUVEJEKAN-JKSUJKDBSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70781787
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70769150
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(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
(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70718156
(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70779290
(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70768366
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 74241719
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70778558) is (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is COCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1.
What is the InChIKey of (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PUYOVWUVEJEKAN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(25-17)11-24-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).