tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate

C19H23F2N3O5S — CID 57475688

IUPACtert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-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-])ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H23F2N3O5S/c1-18(2,3)29-17(25)22-16-23-19(10-28-13(8-20)6-11(19)9-30-16)14-7-12(24(26)27)4-5-15(14)21/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,22,23,25)/t11-,13+,19-/m0/s1
InChIKeyWDSCXOUFOODQBF-XAEJFWIOSA-N
MW443.47 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 57475688) has the molecular formula C19H23F2N3O5S and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID57475688
Molecular FormulaC19H23F2N3O5S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Nametert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-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-])ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H23F2N3O5S/c1-18(2,3)29-17(25)22-16-23-19(10-28-13(8-20)6-11(19)9-30-16)14-7-12(24(26)27)4-5-15(14)21/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,22,23,25)/t11-,13+,19-/m0/s1
InChIKeyWDSCXOUFOODQBF-XAEJFWIOSA-N
XLogP3.93
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate (CID 57475688) is tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-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,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-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-])ccc3F)CO[C@@H](CF)C[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is WDSCXOUFOODQBF-XAEJFWIOSA-N. The full InChI is InChI=1S/C19H23F2N3O5S/c1-18(2,3)29-17(25)22-16-23-19(10-28-13(8-20)6-11(19)9-30-16)14-7-12(24(26)27)4-5-15(14)21/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,22,23,25)/t11-,13+,19-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 57475688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).