(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C17H18N2O4S — CID 124695731

IUPAC(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cccc(OCc3cscn3)c2)C1
InChIInChI=1S/C17H18N2O4S/c1-17(16(21)22)5-6-19(10-17)15(20)12-3-2-4-14(7-12)23-8-13-9-24-11-18-13/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyJNWCUKGFECSGPC-QGZVFWFLSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds5

About (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124695731) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124695731
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cccc(OCc3cscn3)c2)C1
InChIInChI=1S/C17H18N2O4S/c1-17(16(21)22)5-6-19(10-17)15(20)12-3-2-4-14(7-12)23-8-13-9-24-11-18-13/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyJNWCUKGFECSGPC-QGZVFWFLSA-N
XLogP2.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 55970553
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
(4-methoxyphenyl)-[1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidin-4-yl]methanone
CID 25475563
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 86905301
3-cyclohexyl-1-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 55915816
N-(2,3-dimethylphenyl)-2-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 27860198
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529326

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 124695731) is (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2cccc(OCc3cscn3)c2)C1.
What is the InChIKey of (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JNWCUKGFECSGPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(16(21)22)5-6-19(10-17)15(20)12-3-2-4-14(7-12)23-8-13-9-24-11-18-13/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).