(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid

C16H22N2O3S — CID 99639934

IUPAC(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)c1ncc(/C=C/C(=O)N2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)15-17-10-11(22-15)7-8-13(19)18-9-5-4-6-12(18)14(20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyZRTYCQMBLXWLJN-ABZNLYFFSA-N
MW322.43 g/mol
LogP2.92
Rot. Bonds3

About (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid

(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 99639934) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID99639934
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)c1ncc(/C=C/C(=O)N2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)15-17-10-11(22-15)7-8-13(19)18-9-5-4-6-12(18)14(20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyZRTYCQMBLXWLJN-ABZNLYFFSA-N
XLogP2.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 99639934) is (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid is CC(C)(C)c1ncc(/C=C/C(=O)N2CCCC[C@@H]2C(=O)O)s1.
What is the InChIKey of (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is ZRTYCQMBLXWLJN-ABZNLYFFSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)15-17-10-11(22-15)7-8-13(19)18-9-5-4-6-12(18)14(20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,20,21)/b8-7+/t12-/m1/s1.
What are the key properties of (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
(2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99639934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).