tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate

C15H19FN2O3S — CID 18696201

IUPACtert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCc1c(F)ccc2onc(SCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H19FN2O3S/c1-9-10(16)5-6-11-12(9)13(18-21-11)22-8-7-17-14(19)20-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,19)
InChIKeyHTTDIGUUQMZAFK-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate

tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (PubChem CID 18696201) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
PubChem CID18696201
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Nametert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCc1c(F)ccc2onc(SCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H19FN2O3S/c1-9-10(16)5-6-11-12(9)13(18-21-11)22-8-7-17-14(19)20-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,19)
InChIKeyHTTDIGUUQMZAFK-UHFFFAOYSA-N
XLogP3.89
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (CID 18696201) is tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is Cc1c(F)ccc2onc(SCCNC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The InChIKey is HTTDIGUUQMZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-9-10(16)5-6-11-12(9)13(18-21-11)22-8-7-17-14(19)20-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate has a molecular weight of 326.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-fluoro-4-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 18696201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).