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

C14H17FN2O3S — CID 15453974

IUPACtert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12
InChIInChI=1S/C14H17FN2O3S/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyAHDHZHZUXJGRBF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.58
Rot. Bonds4

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

tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (PubChem CID 15453974) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
PubChem CID15453974
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Nametert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12
InChIInChI=1S/C14H17FN2O3S/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyAHDHZHZUXJGRBF-UHFFFAOYSA-N
XLogP3.58
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (CID 15453974) is tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12.
What is the InChIKey of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The InChIKey is AHDHZHZUXJGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12/h4-5,8H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 3.58, 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-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 15453974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).