tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate

C23H29FN2O4S — CID 126740853

IUPACtert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H29FN2O4S/c1-16-10-13-21(17-8-6-5-7-9-17)31(28,29)26(16)15-18-11-12-19(14-20(18)24)25-22(27)30-23(2,3)4/h5-9,11-12,14,16,21H,10,13,15H2,1-4H3,(H,25,27)/t16-,21?/m0/s1
InChIKeySYQCUDVZCRAGRS-BJQOMGFOSA-N
MW448.56 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate

tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate (PubChem CID 126740853) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate
PubChem CID126740853
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H29FN2O4S/c1-16-10-13-21(17-8-6-5-7-9-17)31(28,29)26(16)15-18-11-12-19(14-20(18)24)25-22(27)30-23(2,3)4/h5-9,11-12,14,16,21H,10,13,15H2,1-4H3,(H,25,27)/t16-,21?/m0/s1
InChIKeySYQCUDVZCRAGRS-BJQOMGFOSA-N
XLogP5.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate (CID 126740853) is tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate?
The InChIKey is SYQCUDVZCRAGRS-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-16-10-13-21(17-8-6-5-7-9-17)31(28,29)26(16)15-18-11-12-19(14-20(18)24)25-22(27)30-23(2,3)4/h5-9,11-12,14,16,21H,10,13,15H2,1-4H3,(H,25,27)/t16-,21?/m0/s1.
What are the key properties of tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate?
tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 126740853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).