[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid

C11H15FN2O5S — CID 89315699

IUPAC[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C11H15FN2O5S/c1-2-3-14(11(17)18)10-13-7-6(12)8(16)5(4-15)19-9(7)20-10/h2,5-9,15-16H,1,3-4H2,(H,17,18)/t5-,6-,7-,8-,9-/m1/s1
InChIKeySPDYREPPFJKTLF-JGKVKWKGSA-N
MW306.32 g/mol
LogP0.04
Rot. Bonds3

About [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid

[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (PubChem CID 89315699) has the molecular formula C11H15FN2O5S and a molecular weight of 306.32 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
PubChem CID89315699
Molecular FormulaC11H15FN2O5S
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C11H15FN2O5S/c1-2-3-14(11(17)18)10-13-7-6(12)8(16)5(4-15)19-9(7)20-10/h2,5-9,15-16H,1,3-4H2,(H,17,18)/t5-,6-,7-,8-,9-/m1/s1
InChIKeySPDYREPPFJKTLF-JGKVKWKGSA-N
XLogP0.04
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (CID 89315699) is [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The InChIKey is SPDYREPPFJKTLF-JGKVKWKGSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-2-3-14(11(17)18)10-13-7-6(12)8(16)5(4-15)19-9(7)20-10/h2,5-9,15-16H,1,3-4H2,(H,17,18)/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
[(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid has a molecular weight of 306.32 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aR)-7-fluoro-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 89315699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).