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

C14H19FN2O5S — CID 89315676

IUPAC[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)O)S[C@H]2O[C@@H]1CO
InChIInChI=1S/C14H19FN2O5S/c1-3-5-17(14(19)20)13-16-10-9(15)11(21-6-4-2)8(7-18)22-12(10)23-13/h3-4,8-12,18H,1-2,5-7H2,(H,19,20)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyCTTBCIWYAGPANU-LZQZFOIKSA-N
MW346.38 g/mol
LogP1.25
Rot. Bonds6

About [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (PubChem CID 89315676) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
PubChem CID89315676
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)O)S[C@H]2O[C@@H]1CO
InChIInChI=1S/C14H19FN2O5S/c1-3-5-17(14(19)20)13-16-10-9(15)11(21-6-4-2)8(7-18)22-12(10)23-13/h3-4,8-12,18H,1-2,5-7H2,(H,19,20)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyCTTBCIWYAGPANU-LZQZFOIKSA-N
XLogP1.25
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (CID 89315676) is [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid is C=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)O)S[C@H]2O[C@@H]1CO.
What is the InChIKey of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The InChIKey is CTTBCIWYAGPANU-LZQZFOIKSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-3-5-17(14(19)20)13-16-10-9(15)11(21-6-4-2)8(7-18)22-12(10)23-13/h3-4,8-12,18H,1-2,5-7H2,(H,19,20)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-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-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid has a molecular weight of 346.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 89315676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).