(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C20H22N2O3S — CID 120980109

IUPAC(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C20H22N2O3S/c1-12-18(26-17(21-12)9-13-5-3-2-4-6-13)19(23)22-10-15(14-7-8-14)16(11-22)20(24)25/h2-6,14-16H,7-11H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyNQSQRNBIKYXKAL-CVEARBPZSA-N
MW370.47 g/mol
LogP3.23
Rot. Bonds5

About (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120980109) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120980109
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C20H22N2O3S/c1-12-18(26-17(21-12)9-13-5-3-2-4-6-13)19(23)22-10-15(14-7-8-14)16(11-22)20(24)25/h2-6,14-16H,7-11H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyNQSQRNBIKYXKAL-CVEARBPZSA-N
XLogP3.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 39080626
cis-(1S,3R)-3-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675305
N-(2-aminoethyl)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119479488
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 110141282
(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952421
2-benzyl-N-cycloheptyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55668344
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120980109) is (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is Cc1nc(Cc2ccccc2)sc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is NQSQRNBIKYXKAL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-18(26-17(21-12)9-13-5-3-2-4-6-13)19(23)22-10-15(14-7-8-14)16(11-22)20(24)25/h2-6,14-16H,7-11H2,1H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).