tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate

C16H23FN2O2S — CID 107240887

IUPACtert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyVIBDNWXKWXTCDO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate (PubChem CID 107240887) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
PubChem CID107240887
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyVIBDNWXKWXTCDO-UHFFFAOYSA-N
XLogP4.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate (CID 107240887) is tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The InChIKey is VIBDNWXKWXTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).