(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid

C16H16N2O3S — CID 122112197

IUPAC(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2nc(-c3ccccc3)cs2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-10-7-18(8-12(10)16(20)21)15(19)14-17-13(9-22-14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyQGMNHSKYMPBKDA-ZYHUDNBSSA-N
MW316.38 g/mol
LogP2.60
Rot. Bonds3

About (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122112197) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID122112197
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2nc(-c3ccccc3)cs2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-10-7-18(8-12(10)16(20)21)15(19)14-17-13(9-22-14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyQGMNHSKYMPBKDA-ZYHUDNBSSA-N
XLogP2.60
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 122112197) is (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2nc(-c3ccccc3)cs2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QGMNHSKYMPBKDA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-7-18(8-12(10)16(20)21)15(19)14-17-13(9-22-14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).