(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid

C17H18N2O3S — CID 122116062

IUPAC(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc(-c2ccccc2)ns1
InChIInChI=1S/C17H18N2O3S/c1-11-13(17(21)22)8-5-9-19(11)16(20)15-10-14(18-23-15)12-6-3-2-4-7-12/h2-4,6-7,10-11,13H,5,8-9H2,1H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyOBOPAVYARFABDF-DGCLKSJQSA-N
MW330.41 g/mol
LogP3.14
Rot. Bonds3

About (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122116062) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID122116062
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc(-c2ccccc2)ns1
InChIInChI=1S/C17H18N2O3S/c1-11-13(17(21)22)8-5-9-19(11)16(20)15-10-14(18-23-15)12-6-3-2-4-7-12/h2-4,6-7,10-11,13H,5,8-9H2,1H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyOBOPAVYARFABDF-DGCLKSJQSA-N
XLogP3.14
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid (CID 122116062) is (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cc(-c2ccccc2)ns1.
What is the InChIKey of (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is OBOPAVYARFABDF-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-13(17(21)22)8-5-9-19(11)16(20)15-10-14(18-23-15)12-6-3-2-4-7-12/h2-4,6-7,10-11,13H,5,8-9H2,1H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(3-phenyl-1,2-thiazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).