tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate

C19H21F2N3O7S — CID 59281222

IUPACtert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1
InChIInChI=1S/C19H21F2N3O7S/c1-17(2,3)31-16(25)22-15-23-18(9-28-5-4-10(18)8-32-15)12-6-11(24(26)27)7-13-14(12)30-19(20,21)29-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23,25)/t10-,18-/m0/s1
InChIKeyVURFKYIWAPQKHP-YPMLDQLKSA-N
MW473.45 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 59281222) has the molecular formula C19H21F2N3O7S and a molecular weight of 473.45 g/mol. Its IUPAC name is tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID59281222
Molecular FormulaC19H21F2N3O7S
Molecular Weight473.45 g/mol
Exact Mass473.11
IUPAC Nametert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1
InChIInChI=1S/C19H21F2N3O7S/c1-17(2,3)31-16(25)22-15-23-18(9-28-5-4-10(18)8-32-15)12-6-11(24(26)27)7-13-14(12)30-19(20,21)29-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23,25)/t10-,18-/m0/s1
InChIKeyVURFKYIWAPQKHP-YPMLDQLKSA-N
XLogP3.78
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate (CID 59281222) is tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is VURFKYIWAPQKHP-YPMLDQLKSA-N. The full InChI is InChI=1S/C19H21F2N3O7S/c1-17(2,3)31-16(25)22-15-23-18(9-28-5-4-10(18)8-32-15)12-6-11(24(26)27)7-13-14(12)30-19(20,21)29-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23,25)/t10-,18-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 473.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 59281222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).