(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C17H18N2O3S — CID 99815343

IUPAC(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)Cc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C17H18N2O3S/c1-17(16(21)22)7-8-19(11-17)14(20)9-13-10-23-15(18-13)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyZFEDABPVVCEKJH-QGZVFWFLSA-N
MW330.41 g/mol
LogP2.68
Rot. Bonds4

About (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 99815343) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID99815343
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)Cc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C17H18N2O3S/c1-17(16(21)22)7-8-19(11-17)14(20)9-13-10-23-15(18-13)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyZFEDABPVVCEKJH-QGZVFWFLSA-N
XLogP2.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257378
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 163308760
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-(2-imidazo[1,2-a]pyridin-2-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146565
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257964
3-(dimethylamino)-1-[4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110617904
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120805349
1-methoxy-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56855930
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146621
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 99815343) is (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)Cc2csc(-c3ccccc3)n2)C1.
What is the InChIKey of (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZFEDABPVVCEKJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(16(21)22)7-8-19(11-17)14(20)9-13-10-23-15(18-13)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99815343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).