(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

C11H17NO4 — CID 10966225

IUPAC(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@]2(CO)C(=O)CC(=O)N12
InChIInChI=1S/C11H17NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h9,13H,4-6H2,1-3H3/t9-,11-/m1/s1
InChIKeyMWFBWRDYEKLECU-MWLCHTKSSA-N
MW227.26 g/mol
LogP-0.08
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 10966225) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID10966225
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@]2(CO)C(=O)CC(=O)N12
InChIInChI=1S/C11H17NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h9,13H,4-6H2,1-3H3/t9-,11-/m1/s1
InChIKeyMWFBWRDYEKLECU-MWLCHTKSSA-N
XLogP-0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
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
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029506
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029736
methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10660782
(3S,6R)-3-tert-butyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylic acid
CID 21350407
3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 70034528
(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 123889464
(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10890910
(3R,7aS)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
CID 10911222

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 10966225) is (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)(C)[C@H]1OC[C@]2(CO)C(=O)CC(=O)N12.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is MWFBWRDYEKLECU-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H17NO4/c1-10(2,3)9-12-8(15)4-7(14)11(12,5-13)6-16-9/h9,13H,4-6H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 227.26 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 10966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).