tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C14H20FN3O3S — CID 87322258

IUPACtert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1
InChIInChI=1S/C14H20FN3O3S/c1-13(2,3)21-12(19)18-6-4-14(15,5-7-18)11-17-10(8-16-20)9-22-11/h8-9,20H,4-7H2,1-3H3/b16-8+
InChIKeyBYYJFQRDBHRQFD-LZYBPNLTSA-N
MW329.40 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 87322258) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID87322258
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1
InChIInChI=1S/C14H20FN3O3S/c1-13(2,3)21-12(19)18-6-4-14(15,5-7-18)11-17-10(8-16-20)9-22-11/h8-9,20H,4-7H2,1-3H3/b16-8+
InChIKeyBYYJFQRDBHRQFD-LZYBPNLTSA-N
XLogP3.15
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-4-[4-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 87390579
4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 87390580
tert-butyl 4-fluoro-4-[4-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 87390680
4-fluoro-2-[4-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 122420974
4-fluoro-2-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 122420975
Tert-butyl 4-fluoro-4-[4-(nitrosomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123984710
Tert-butyl 4-fluoro-4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 124018664
Tert-butyl 2-fluoro-4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 141304273
4-Fluoro-4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 141304282
4-Fluoro-2-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 173642385
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 87322258) is tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2nc(/C=N/O)cs2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BYYJFQRDBHRQFD-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-13(2,3)21-12(19)18-6-4-14(15,5-7-18)11-17-10(8-16-20)9-22-11/h8-9,20H,4-7H2,1-3H3/b16-8+.
What are the key properties of tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87322258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).