tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

C24H27F2N3O4S — CID 137102014

IUPACtert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H27F2N3O4S/c1-15-10-11-21(16-8-6-5-7-9-16)34(31,32)29(15)14-17-12-20(26)18(13-19(17)25)22(28-27)23(30)33-24(2,3)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3/t15-,21+/m0/s1
InChIKeyRLXQQHDZLAWUSD-YCRPNKLZSA-N
MW491.56 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 137102014) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
PubChem CID137102014
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC Nametert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H27F2N3O4S/c1-15-10-11-21(16-8-6-5-7-9-16)34(31,32)29(15)14-17-12-20(26)18(13-19(17)25)22(28-27)23(30)33-24(2,3)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3/t15-,21+/m0/s1
InChIKeyRLXQQHDZLAWUSD-YCRPNKLZSA-N
XLogP4.38
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (CID 137102014) is tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is RLXQQHDZLAWUSD-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-15-10-11-21(16-8-6-5-7-9-16)34(31,32)29(15)14-17-12-20(26)18(13-19(17)25)22(28-27)23(30)33-24(2,3)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3/t15-,21+/m0/s1.
What are the key properties of tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 491.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 137102014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).