(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

C11H15NO4 — CID 77174616

IUPAC(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C=O)CCC(=O)N12
InChIInChI=1S/C11H15NO4/c1-10(2,3)8-12-7(14)4-5-11(12,6-13)9(15)16-8/h6,8H,4-5H2,1-3H3/t8-,11-/m1/s1
InChIKeyPBHXYYXEZQXDLB-LDYMZIIASA-N
MW225.24 g/mol
LogP0.48
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (PubChem CID 77174616) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
PubChem CID77174616
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C=O)CCC(=O)N12
InChIInChI=1S/C11H15NO4/c1-10(2,3)8-12-7(14)4-5-11(12,6-13)9(15)16-8/h6,8H,4-5H2,1-3H3/t8-,11-/m1/s1
InChIKeyPBHXYYXEZQXDLB-LDYMZIIASA-N
XLogP0.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The IUPAC name of (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (CID 77174616) is (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The canonical SMILES for (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is CC(C)(C)[C@H]1OC(=O)[C@]2(C=O)CCC(=O)N12.
What is the InChIKey of (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The InChIKey is PBHXYYXEZQXDLB-LDYMZIIASA-N. The full InChI is InChI=1S/C11H15NO4/c1-10(2,3)8-12-7(14)4-5-11(12,6-13)9(15)16-8/h6,8H,4-5H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde has a molecular weight of 225.24 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is sourced from PubChem (CID 77174616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).