methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C16H25NO5 — CID 123356302

IUPACmethyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C16H25NO5/c1-6-7-8-10-11(18)16(14(20)21-5)9-22-13(15(2,3)4)17(16)12(10)19/h10,13H,6-9H2,1-5H3/t10?,13-,16-/m1/s1
InChIKeyYYKGTPIXZCJKQI-NKRLSEITSA-N
MW311.38 g/mol
LogP1.52
Rot. Bonds4

About methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 123356302) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID123356302
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C16H25NO5/c1-6-7-8-10-11(18)16(14(20)21-5)9-22-13(15(2,3)4)17(16)12(10)19/h10,13H,6-9H2,1-5H3/t10?,13-,16-/m1/s1
InChIKeyYYKGTPIXZCJKQI-NKRLSEITSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427035
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
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
methyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 53238190
3-tert-Butyl-7a-(3-oxocyclohexyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 597063
methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10758569
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
Diethyl 2-acetylhexahydrocyclopenta[c]pyrrole-1,1(2H)-dicarboxylate
CID 86587089
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
diethyl (3aR,6aS)-2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate
CID 117731458

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 123356302) is methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCCCC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O.
What is the InChIKey of methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is YYKGTPIXZCJKQI-NKRLSEITSA-N. The full InChI is InChI=1S/C16H25NO5/c1-6-7-8-10-11(18)16(14(20)21-5)9-22-13(15(2,3)4)17(16)12(10)19/h10,13H,6-9H2,1-5H3/t10?,13-,16-/m1/s1.
What are the key properties of methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 123356302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).