tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate

C18H24FNO4S — CID 139044803

IUPACtert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H]1CS(=O)(=O)CC=C1F
InChIInChI=1S/C18H24FNO4S/c1-18(2,3)24-17(21)20(11-14-7-5-4-6-8-14)12-15-13-25(22,23)10-9-16(15)19/h4-9,15H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyJVEDHMCZGYBCGF-OAHLLOKOSA-N
MW369.46 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate

tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate (PubChem CID 139044803) has the molecular formula C18H24FNO4S and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
PubChem CID139044803
Molecular FormulaC18H24FNO4S
Molecular Weight369.46 g/mol
Exact Mass369.14
IUPAC Nametert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H]1CS(=O)(=O)CC=C1F
InChIInChI=1S/C18H24FNO4S/c1-18(2,3)24-17(21)20(11-14-7-5-4-6-8-14)12-15-13-25(22,23)10-9-16(15)19/h4-9,15H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyJVEDHMCZGYBCGF-OAHLLOKOSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate (CID 139044803) is tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H]1CS(=O)(=O)CC=C1F.
What is the InChIKey of tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate?
The InChIKey is JVEDHMCZGYBCGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-18(2,3)24-17(21)20(11-14-7-5-4-6-8-14)12-15-13-25(22,23)10-9-16(15)19/h4-9,15H,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate?
tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate has a molecular weight of 369.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate is sourced from PubChem (CID 139044803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).