(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

C9H16N2O4 — CID 46936968

IUPAC(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyMKJAYSJDHSEFRI-YMVPXFTJSA-N
MW216.24 g/mol
LogP-1.98
Rot. Bonds1

About (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (PubChem CID 46936968) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
PubChem CID46936968
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyMKJAYSJDHSEFRI-YMVPXFTJSA-N
XLogP-1.98
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol with MolForge

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Related Compounds

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2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
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2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 2095
2-amino-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 67408623
(5R)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 135018716
(3aS,4R,5R,6S,6aS)-2-(dimethylamino)-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-5,6-diol
CID 101709274
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 46936709
(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451407
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451415
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-pyrrolidin-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451417
(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451419
(3aR,4R,5R,6R,6aS)-2-[ethyl(methyl)amino]-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451420

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The IUPAC name of (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (CID 46936968) is (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is CN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The InChIKey is MKJAYSJDHSEFRI-YMVPXFTJSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1.
What are the key properties of (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol has a molecular weight of 216.24 g/mol, XLogP of -1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is sourced from PubChem (CID 46936968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).