[(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]-tert-butylcarbamic acid

C12H18F2N2O5S — CID 118669909

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]-tert-butylcarbamic acid
SMILESCC(C)(C)N(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/C12H18F2N2O5S/c1-12(2,3)16(11(19)20)10-15-4-5(17)6(18)7(8(13)14)21-9(4)22-10/h4-9,17-18H,1-3H3,(H,19,20)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyBDHCVXIDRCVCEQ-CRYJZLASSA-N
MW340.35 g/mol
LogP0.95
Rot. Bonds1

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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (PubChem CID 118669909) has the molecular formula C12H18F2N2O5S and a molecular weight of 340.35 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid
PubChem CID118669909
Molecular FormulaC12H18F2N2O5S
Molecular Weight340.35 g/mol
Exact Mass340.09
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]-tert-butylcarbamic acid
SMILESCC(C)(C)N(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/C12H18F2N2O5S/c1-12(2,3)16(11(19)20)10-15-4-5(17)6(18)7(8(13)14)21-9(4)22-10/h4-9,17-18H,1-3H3,(H,19,20)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyBDHCVXIDRCVCEQ-CRYJZLASSA-N
XLogP0.95
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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]-tert-butylcarbamic acid with MolForge

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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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (CID 118669909) 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]-tert-butylcarbamic 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid is CC(C)(C)N(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]-tert-butylcarbamic acid?
The InChIKey is BDHCVXIDRCVCEQ-CRYJZLASSA-N. The full InChI is InChI=1S/C12H18F2N2O5S/c1-12(2,3)16(11(19)20)10-15-4-5(17)6(18)7(8(13)14)21-9(4)22-10/h4-9,17-18H,1-3H3,(H,19,20)/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]-tert-butylcarbamic 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]-tert-butylcarbamic acid has a molecular weight of 340.35 g/mol, XLogP of 0.95, 1 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]-tert-butylcarbamic acid is sourced from PubChem (CID 118669909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).