tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

C14H19FN2O3S — CID 141325459

IUPACtert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C=O)cs2)CC1F
InChIInChI=1S/C14H19FN2O3S/c1-14(2,3)20-13(19)17-5-4-9(6-11(17)15)12-16-10(7-18)8-21-12/h7-9,11H,4-6H2,1-3H3
InChIKeyNDJLENNOBQDPCE-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 141325459) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID141325459
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Nametert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C=O)cs2)CC1F
InChIInChI=1S/C14H19FN2O3S/c1-14(2,3)20-13(19)17-5-4-9(6-11(17)15)12-16-10(7-18)8-21-12/h7-9,11H,4-6H2,1-3H3
InChIKeyNDJLENNOBQDPCE-UHFFFAOYSA-N
XLogP3.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 2795531
2-({1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxylicacid
CID 138054099
tert-Butyl 4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 7172298
tert-Butyl 4-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 86665269
4-Fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 87390301
Ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 90348528
2-[1-[2-[(1,1,5,5-Tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
CID 91208955
[4-(4-Formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 137358191
Tert-butyl 3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 162412080
Tert-butyl 4-[4-(difluoromethyl)thiazol-2-yl]piperidine-1-carboxylate
CID 129482060
2-[1-(3-Fluoropropoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 136562119
Ethyl 2-(1-(tert-butoxycarbonyl)piperidin-4-yl)thiazole-4-carboxylate
CID 2795532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 141325459) is tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C=O)cs2)CC1F.
What is the InChIKey of tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is NDJLENNOBQDPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-14(2,3)20-13(19)17-5-4-9(6-11(17)15)12-16-10(7-18)8-21-12/h7-9,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 141325459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).