(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C16H16N2O3S — CID 120952162

IUPAC(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccccc3)s2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-10-8-18(9-12(10)16(20)21)15(19)13-7-17-14(22-13)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyWWVQMEGGOVWCNV-ZYHUDNBSSA-N
MW316.38 g/mol
LogP2.60
Rot. Bonds3

About (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952162) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952162
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccccc3)s2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-10-8-18(9-12(10)16(20)21)15(19)13-7-17-14(22-13)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyWWVQMEGGOVWCNV-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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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 56819559
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(2-phenyl-1,3-thiazol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56813121
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058
(2,2-dimethylmorpholin-4-yl)-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 86991467
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112197
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 95589953
(2-methylcyclopropyl)methyl 2-phenyl-1,3-thiazole-5-carboxylate
CID 86844927
(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120953540
(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122116408

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952162) is (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cnc(-c3ccccc3)s2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WWVQMEGGOVWCNV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-8-18(9-12(10)16(20)21)15(19)13-7-17-14(22-13)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-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-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).