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

C15H16N2O3 — CID 11601493

IUPACN-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C=O)[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C15H16N2O3/c1-9(19)16-12-7-11(8-18)15-13(12)14(17-20-15)10-5-3-2-4-6-10/h2-6,8,11-13,15H,7H2,1H3,(H,16,19)/t11-,12-,13-,15-/m0/s1
InChIKeySYSJIYFORBKXDD-ABHRYQDASA-N
MW272.30 g/mol
LogP1.13
Rot. Bonds3

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

N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide (PubChem CID 11601493) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide
PubChem CID11601493
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C=O)[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C15H16N2O3/c1-9(19)16-12-7-11(8-18)15-13(12)14(17-20-15)10-5-3-2-4-6-10/h2-6,8,11-13,15H,7H2,1H3,(H,16,19)/t11-,12-,13-,15-/m0/s1
InChIKeySYSJIYFORBKXDD-ABHRYQDASA-N
XLogP1.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide (CID 11601493) is N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](C=O)[C@@H]2ON=C(c3ccccc3)[C@@H]21.
What is the InChIKey of N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide?
The InChIKey is SYSJIYFORBKXDD-ABHRYQDASA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(19)16-12-7-11(8-18)15-13(12)14(17-20-15)10-5-3-2-4-6-10/h2-6,8,11-13,15H,7H2,1H3,(H,16,19)/t11-,12-,13-,15-/m0/s1.
What are the key properties of N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide?
N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide has a molecular weight of 272.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide is sourced from PubChem (CID 11601493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).