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

C11H14F2N2O5S — CID 89239698

IUPAC[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-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](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIInChI=1S/C11H14F2N2O5S/c1-2-3-15(11(18)19)10-14-4-5(16)6(17)7(8(12)13)20-9(4)21-10/h2,4-9,16-17H,1,3H2,(H,18,19)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyDDRFPNCVUYDHMP-CRYJZLASSA-N
MW324.31 g/mol
LogP0.34
Rot. Bonds3

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

[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (PubChem CID 89239698) has the molecular formula C11H14F2N2O5S and a molecular weight of 324.31 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
PubChem CID89239698
Molecular FormulaC11H14F2N2O5S
Molecular Weight324.31 g/mol
Exact Mass324.06
IUPAC Name[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-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](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIInChI=1S/C11H14F2N2O5S/c1-2-3-15(11(18)19)10-14-4-5(16)6(17)7(8(12)13)20-9(4)21-10/h2,4-9,16-17H,1,3H2,(H,18,19)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyDDRFPNCVUYDHMP-CRYJZLASSA-N
XLogP0.34
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid (CID 89239698) is [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-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](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
The InChIKey is DDRFPNCVUYDHMP-CRYJZLASSA-N. The full InChI is InChI=1S/C11H14F2N2O5S/c1-2-3-15(11(18)19)10-14-4-5(16)6(17)7(8(12)13)20-9(4)21-10/h2,4-9,16-17H,1,3H2,(H,18,19)/t4-,5-,6+,7+,9-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid has a molecular weight of 324.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 89239698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).