tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole

C14H22ClFN2O2S — CID 159823509

IUPACtert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C)OC=O.FC1(c2ncc(CCl)s2)CCNCC1
InChIInChI=1S/C9H12ClFN2S.C5H10O2/c10-5-7-6-13-8(14-7)9(11)1-3-12-4-2-9;1-5(2,3)7-4-6/h6,12H,1-5H2;4H,1-3H3
InChIKeyNMNPLQTYGKLOMW-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole

tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole (PubChem CID 159823509) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole
PubChem CID159823509
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC Nametert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole
SMILESCC(C)(C)OC=O.FC1(c2ncc(CCl)s2)CCNCC1
InChIInChI=1S/C9H12ClFN2S.C5H10O2/c10-5-7-6-13-8(14-7)9(11)1-3-12-4-2-9;1-5(2,3)7-4-6/h6,12H,1-5H2;4H,1-3H3
InChIKeyNMNPLQTYGKLOMW-UHFFFAOYSA-N
XLogP3.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole?
The IUPAC name of tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole (CID 159823509) is tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole is CC(C)(C)OC=O.FC1(c2ncc(CCl)s2)CCNCC1.
What is the InChIKey of tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole?
The InChIKey is NMNPLQTYGKLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2S.C5H10O2/c10-5-7-6-13-8(14-7)9(11)1-3-12-4-2-9;1-5(2,3)7-4-6/h6,12H,1-5H2;4H,1-3H3.
What are the key properties of tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole?
tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole has a molecular weight of 336.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 159823509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).