(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

C11H15NO4 — CID 10911222

IUPAC(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)(C)[C@H]1OC[C@]2(C=O)C(=O)CC(=O)N12
InChIInChI=1S/C11H15NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h5,9H,4,6H2,1-3H3/t9-,11-/m1/s1
InChIKeyYFFVHJSMLPVJLQ-MWLCHTKSSA-N
MW225.24 g/mol
LogP0.13
Rot. Bonds1

About (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (PubChem CID 10911222) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
PubChem CID10911222
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)(C)[C@H]1OC[C@]2(C=O)C(=O)CC(=O)N12
InChIInChI=1S/C11H15NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h5,9H,4,6H2,1-3H3/t9-,11-/m1/s1
InChIKeyYFFVHJSMLPVJLQ-MWLCHTKSSA-N
XLogP0.13
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 ≤ 50.13
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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Related Compounds

(3R,7aR)-3-(1,1-Dimethylethyl)dihydro-1,5-dioxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxaldehyde
CID 77174616
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10774302
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11032890
methyl (3S,6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11780096
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
methyl (6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026657
methyl (6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026755

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The IUPAC name of (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (CID 10911222) is (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The canonical SMILES for (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is CC(C)(C)[C@H]1OC[C@]2(C=O)C(=O)CC(=O)N12.
What is the InChIKey of (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The InChIKey is YFFVHJSMLPVJLQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H15NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h5,9H,4,6H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde has a molecular weight of 225.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is sourced from PubChem (CID 10911222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).