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

C28H37FN2O5S — CID 139542248

IUPACtert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O5S/c1-20-10-13-25(21-8-6-5-7-9-21)37(33,34)31(20)19-22-11-12-23(18-24(22)29)28(14-16-35-17-15-28)30-26(32)36-27(2,3)4/h5-9,11-12,18,20,25H,10,13-17,19H2,1-4H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyVRBSEGOUYZPDIK-NBGIEHNGSA-N
MW532.68 g/mol
LogP5.41
Rot. Bonds5

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

tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate (PubChem CID 139542248) has the molecular formula C28H37FN2O5S and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate
PubChem CID139542248
Molecular FormulaC28H37FN2O5S
Molecular Weight532.68 g/mol
Exact Mass532.24
IUPAC Nametert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O5S/c1-20-10-13-25(21-8-6-5-7-9-21)37(33,34)31(20)19-22-11-12-23(18-24(22)29)28(14-16-35-17-15-28)30-26(32)36-27(2,3)4/h5-9,11-12,18,20,25H,10,13-17,19H2,1-4H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyVRBSEGOUYZPDIK-NBGIEHNGSA-N
XLogP5.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate (CID 139542248) is tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F.
What is the InChIKey of tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate?
The InChIKey is VRBSEGOUYZPDIK-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H37FN2O5S/c1-20-10-13-25(21-8-6-5-7-9-21)37(33,34)31(20)19-22-11-12-23(18-24(22)29)28(14-16-35-17-15-28)30-26(32)36-27(2,3)4/h5-9,11-12,18,20,25H,10,13-17,19H2,1-4H3,(H,30,32)/t20-,25+/m0/s1.
What are the key properties of tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]carbamate is sourced from PubChem (CID 139542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).