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

C26H33FN2O4S — CID 129114718

IUPACtert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(31,32)29(18)17-20-11-12-21(16-22(20)27)26(14-15-26)28-24(30)33-25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,28,30)/t18-,23+/m0/s1
InChIKeyHTCIFACTLZNJPS-FDDCHVKYSA-N
MW488.63 g/mol
LogP5.39
Rot. Bonds5

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

tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate (PubChem CID 129114718) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate
PubChem CID129114718
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Nametert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(31,32)29(18)17-20-11-12-21(16-22(20)27)26(14-15-26)28-24(30)33-25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,28,30)/t18-,23+/m0/s1
InChIKeyHTCIFACTLZNJPS-FDDCHVKYSA-N
XLogP5.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate (CID 129114718) is tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate?
The InChIKey is HTCIFACTLZNJPS-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-18-10-13-23(19-8-6-5-7-9-19)34(31,32)29(18)17-20-11-12-21(16-22(20)27)26(14-15-26)28-24(30)33-25(2,3)4/h5-9,11-12,16,18,23H,10,13-15,17H2,1-4H3,(H,28,30)/t18-,23+/m0/s1.
What are the key properties of tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate?
tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 129114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).