methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate

C16H19FN2O5S — CID 118553305

IUPACmethyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate
SMILESCOC(=O)C1OC[C@]2(c3ccccc3F)N=C(N)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C16H19FN2O5S/c1-15(2)14(18)19-16(9-6-4-5-7-10(9)17)8-24-11(13(20)23-3)12(16)25(15,21)22/h4-7,11-12H,8H2,1-3H3,(H2,18,19)/t11?,12-,16-/m1/s1
InChIKeyFKMUKPSBBGBGEA-ZLXOECBPSA-N
MW370.40 g/mol
LogP0.53
Rot. Bonds2

About methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate

methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate (PubChem CID 118553305) has the molecular formula C16H19FN2O5S and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate
PubChem CID118553305
Molecular FormulaC16H19FN2O5S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Namemethyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate
SMILESCOC(=O)C1OC[C@]2(c3ccccc3F)N=C(N)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C16H19FN2O5S/c1-15(2)14(18)19-16(9-6-4-5-7-10(9)17)8-24-11(13(20)23-3)12(16)25(15,21)22/h4-7,11-12H,8H2,1-3H3,(H2,18,19)/t11?,12-,16-/m1/s1
InChIKeyFKMUKPSBBGBGEA-ZLXOECBPSA-N
XLogP0.53
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate?
The IUPAC name of methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate (CID 118553305) is methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate.
What is the SMILES notation for methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate?
The canonical SMILES for methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate is COC(=O)C1OC[C@]2(c3ccccc3F)N=C(N)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate?
The InChIKey is FKMUKPSBBGBGEA-ZLXOECBPSA-N. The full InChI is InChI=1S/C16H19FN2O5S/c1-15(2)14(18)19-16(9-6-4-5-7-10(9)17)8-24-11(13(20)23-3)12(16)25(15,21)22/h4-7,11-12H,8H2,1-3H3,(H2,18,19)/t11?,12-,16-/m1/s1.
What are the key properties of methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate?
methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate is sourced from PubChem (CID 118553305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).