tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

C15H23ClN2O2S — CID 59295436

IUPACtert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1CCl
InChIInChI=1S/C15H23ClN2O2S/c1-10-12(9-16)21-13(17-10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyORVNFOOCUWSLOL-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59295436) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID59295436
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Nametert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1CCl
InChIInChI=1S/C15H23ClN2O2S/c1-10-12(9-16)21-13(17-10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyORVNFOOCUWSLOL-UHFFFAOYSA-N
XLogP4.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59295436) is tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1CCl.
What is the InChIKey of tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ORVNFOOCUWSLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-10-12(9-16)21-13(17-10)11-5-7-18(8-6-11)14(19)20-15(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 330.88 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59295436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).