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

C9H16N2O4 — CID 58451419

IUPAC(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-2-10-9-11-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyQBBFDPIKVZXJSR-PVFLNQBWSA-N
MW216.24 g/mol
LogP-1.94
Rot. Bonds2

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

(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (PubChem CID 58451419) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
PubChem CID58451419
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C9H16N2O4/c1-2-10-9-11-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyQBBFDPIKVZXJSR-PVFLNQBWSA-N
XLogP-1.94
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

Allosamizoline
CID 5287673
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
CID 5287668
2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 2095
(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
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
Mkjaysjdhsefri-pvflnqbwsa-
CID 23255680
(3aR,4S,5R,6S,6aS)-2-(butylamino)-6a-(hydroxymethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
CID 9838074
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The IUPAC name of (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) is (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The InChIKey is QBBFDPIKVZXJSR-PVFLNQBWSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-10-9-11-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8+/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
(3aR,4R,5R,6R,6aS)-2-(ethylamino)-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 -1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is sourced from PubChem (CID 58451419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).