(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde

C14H17NO2 — CID 11401994

IUPAC(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde
SMILESCN1O[C@@H]2CCC[C@]2(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-15-13(11-6-3-2-4-7-11)14(10-16)9-5-8-12(14)17-15/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyUESMNUDCTLHUAR-MGPQQGTHSA-N
MW231.30 g/mol
LogP2.34
Rot. Bonds2

About (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde

(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde (PubChem CID 11401994) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde
PubChem CID11401994
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde
SMILESCN1O[C@@H]2CCC[C@]2(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-15-13(11-6-3-2-4-7-11)14(10-16)9-5-8-12(14)17-15/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyUESMNUDCTLHUAR-MGPQQGTHSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde?
The IUPAC name of (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde (CID 11401994) is (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde.
What is the SMILES notation for (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde?
The canonical SMILES for (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde is CN1O[C@@H]2CCC[C@]2(C=O)[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde?
The InChIKey is UESMNUDCTLHUAR-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15-13(11-6-3-2-4-7-11)14(10-16)9-5-8-12(14)17-15/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde?
(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde is sourced from PubChem (CID 11401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).