[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C30H37F2N3O6S — CID 67216686

IUPAC[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnc3F)ccc2F)CO1
InChIInChI=1S/C30H37F2N3O6S/c1-27(2,3)30(28(4,5)6)22-14-18(15-40-7)41-16-29(22,34-24(42-30)35(25(36)37)26(38)39)20-13-17(10-11-21(20)31)19-9-8-12-33-23(19)32/h8-13,18,22H,14-16H2,1-7H3,(H,36,37)(H,38,39)/t18-,22-,29-/m1/s1
InChIKeyXMIKJMADLADHPJ-FJLHWALTSA-N
MW605.70 g/mol
LogP6.87
Rot. Bonds4

About [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 67216686) has the molecular formula C30H37F2N3O6S and a molecular weight of 605.70 g/mol. Its IUPAC name is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID67216686
Molecular FormulaC30H37F2N3O6S
Molecular Weight605.70 g/mol
Exact Mass605.24
IUPAC Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnc3F)ccc2F)CO1
InChIInChI=1S/C30H37F2N3O6S/c1-27(2,3)30(28(4,5)6)22-14-18(15-40-7)41-16-29(22,34-24(42-30)35(25(36)37)26(38)39)20-13-17(10-11-21(20)31)19-9-8-12-33-23(19)32/h8-13,18,22H,14-16H2,1-7H3,(H,36,37)(H,38,39)/t18-,22-,29-/m1/s1
InChIKeyXMIKJMADLADHPJ-FJLHWALTSA-N
XLogP6.87
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 67216686) is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is COC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnc3F)ccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is XMIKJMADLADHPJ-FJLHWALTSA-N. The full InChI is InChI=1S/C30H37F2N3O6S/c1-27(2,3)30(28(4,5)6)22-14-18(15-40-7)41-16-29(22,34-24(42-30)35(25(36)37)26(38)39)20-13-17(10-11-21(20)31)19-9-8-12-33-23(19)32/h8-13,18,22H,14-16H2,1-7H3,(H,36,37)(H,38,39)/t18-,22-,29-/m1/s1.
What are the key properties of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 605.70 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 67216686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).