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

C11H20N2O4 — CID 58451407

IUPAC(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C11H20N2O4/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)10(7)17-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10+/m1/s1
InChIKeyBMZKRDRCEDYQFF-IGORNWKESA-N
MW244.29 g/mol
LogP-1.16
Rot. Bonds4

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

(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (PubChem CID 58451407) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aS)-2-(butylamino)-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-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
PubChem CID58451407
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C11H20N2O4/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)10(7)17-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10+/m1/s1
InChIKeyBMZKRDRCEDYQFF-IGORNWKESA-N
XLogP-1.16
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,6aS)-2-(butylamino)-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-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (CID 58451407) is (3aR,4R,5R,6R,6aS)-2-(butylamino)-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-(butylamino)-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-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is CCCCNC1=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-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The InChIKey is BMZKRDRCEDYQFF-IGORNWKESA-N. The full InChI is InChI=1S/C11H20N2O4/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)10(7)17-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol has a molecular weight of 244.29 g/mol, XLogP of -1.16, 4 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-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is sourced from PubChem (CID 58451407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).