[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C18H23FN2O3S — CID 67279571

IUPAC[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)C[C@@H](O)C[C@H]2CS1
InChIInChI=1S/C18H23FN2O3S/c1-17(2,3)21(16(23)24)15-20-18(13-6-4-5-7-14(13)19)9-12(22)8-11(18)10-25-15/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,24)/t11-,12-,18-/m0/s1
InChIKeyMOFAPSWURXIHCV-PZROIBLQSA-N
MW366.46 g/mol
LogP3.67
Rot. Bonds1

About [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279571) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279571
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)C[C@@H](O)C[C@H]2CS1
InChIInChI=1S/C18H23FN2O3S/c1-17(2,3)21(16(23)24)15-20-18(13-6-4-5-7-14(13)19)9-12(22)8-11(18)10-25-15/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,24)/t11-,12-,18-/m0/s1
InChIKeyMOFAPSWURXIHCV-PZROIBLQSA-N
XLogP3.67
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279571) is [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)C[C@@H](O)C[C@H]2CS1.
What is the InChIKey of [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is MOFAPSWURXIHCV-PZROIBLQSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-17(2,3)21(16(23)24)15-20-18(13-6-4-5-7-14(13)19)9-12(22)8-11(18)10-25-15/h4-7,11-12,22H,8-10H2,1-3H3,(H,23,24)/t11-,12-,18-/m0/s1.
What are the key properties of [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 366.46 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).