[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol

C13H16N2O2 — CID 102386839

IUPAC[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
SMILESN[C@@H]1C[C@@H](CO)[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C13H16N2O2/c14-10-6-9(7-16)13-11(10)12(15-17-13)8-4-2-1-3-5-8/h1-5,9-11,13,16H,6-7,14H2/t9-,10+,11-,13-/m0/s1
InChIKeyRXJFLRJSLRFODT-NOHGZBONSA-N
MW232.28 g/mol
LogP0.75
Rot. Bonds2

About [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol

[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol (PubChem CID 102386839) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
PubChem CID102386839
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
SMILESN[C@@H]1C[C@@H](CO)[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C13H16N2O2/c14-10-6-9(7-16)13-11(10)12(15-17-13)8-4-2-1-3-5-8/h1-5,9-11,13,16H,6-7,14H2/t9-,10+,11-,13-/m0/s1
InChIKeyRXJFLRJSLRFODT-NOHGZBONSA-N
XLogP0.75
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol (CID 102386839) is [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol is N[C@@H]1C[C@@H](CO)[C@@H]2ON=C(c3ccccc3)[C@@H]21.
What is the InChIKey of [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The InChIKey is RXJFLRJSLRFODT-NOHGZBONSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-10-6-9(7-16)13-11(10)12(15-17-13)8-4-2-1-3-5-8/h1-5,9-11,13,16H,6-7,14H2/t9-,10+,11-,13-/m0/s1.
What are the key properties of [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol has a molecular weight of 232.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol is sourced from PubChem (CID 102386839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).