tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate

C11H18FN3O3S — CID 87536529

IUPACtert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCNCc1nc(NC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C11H18FN3O3S/c1-11(2,3)18-10(16)15-9-14-7(8(12)19-9)5-13-6-17-4/h13H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyZUDSNJOTTGAKFP-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 87536529) has the molecular formula C11H18FN3O3S and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID87536529
Molecular FormulaC11H18FN3O3S
Molecular Weight291.35 g/mol
Exact Mass291.11
IUPAC Nametert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCNCc1nc(NC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C11H18FN3O3S/c1-11(2,3)18-10(16)15-9-14-7(8(12)19-9)5-13-6-17-4/h13H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyZUDSNJOTTGAKFP-UHFFFAOYSA-N
XLogP2.32
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate (CID 87536529) is tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate is COCNCc1nc(NC(=O)OC(C)(C)C)sc1F.
What is the InChIKey of tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ZUDSNJOTTGAKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O3S/c1-11(2,3)18-10(16)15-9-14-7(8(12)19-9)5-13-6-17-4/h13H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-4-[(methoxymethylamino)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 87536529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).