(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

C11H17FN2O3 — CID 71152194

IUPAC(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESO[C@@H]1[C@@H](CF)C[C@@H]2OC(N3CCC3)=N[C@@H]2[C@H]1O
InChIInChI=1S/C11H17FN2O3/c12-5-6-4-7-8(10(16)9(6)15)13-11(17-7)14-2-1-3-14/h6-10,15-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1
InChIKeyBXEVNKAJDKVIQI-SOYHJAILSA-N
MW244.27 g/mol
LogP-0.47
Rot. Bonds1

About (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol

(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (PubChem CID 71152194) has the molecular formula C11H17FN2O3 and a molecular weight of 244.27 g/mol. Its IUPAC name is (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
PubChem CID71152194
Molecular FormulaC11H17FN2O3
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
SMILESO[C@@H]1[C@@H](CF)C[C@@H]2OC(N3CCC3)=N[C@@H]2[C@H]1O
InChIInChI=1S/C11H17FN2O3/c12-5-6-4-7-8(10(16)9(6)15)13-11(17-7)14-2-1-3-14/h6-10,15-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1
InChIKeyBXEVNKAJDKVIQI-SOYHJAILSA-N
XLogP-0.47
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol with MolForge

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Related Compounds

(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 67480404
(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 67480525
2-(fluoromethyl)cyclopropan-1-ol
CID 84715966
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085558
(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152366
(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292575
(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084332
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
CID 69280845
(3aS,4S,5R,6S,7aS)-6-(difluoromethyl)-4-fluoro-2-(methylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 71152423
[(1S,3S,4R,6R)-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
CID 130841928
cis-(1R,2R)-2-(fluoromethyl)cyclopropan-1-amine
CID 136589400

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The IUPAC name of (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol (CID 71152194) is (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is O[C@@H]1[C@@H](CF)C[C@@H]2OC(N3CCC3)=N[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
The InChIKey is BXEVNKAJDKVIQI-SOYHJAILSA-N. The full InChI is InChI=1S/C11H17FN2O3/c12-5-6-4-7-8(10(16)9(6)15)13-11(17-7)14-2-1-3-14/h6-10,15-16H,1-5H2/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol?
(3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol has a molecular weight of 244.27 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6S,7aS)-2-(azetidin-1-yl)-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol is sourced from PubChem (CID 71152194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).