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

C14H21NO5 — CID 24812574

IUPACethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1(C)C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C14H21NO5/c1-6-19-12(18)14(5)9(16)8-7-20-11(13(2,3)4)15(8)10(14)17/h8,11H,6-7H2,1-5H3/t8-,11-,14?/m1/s1
InChIKeyWVPIDRWYCWVLAB-CJCHVLCXSA-N
MW283.32 g/mol
LogP0.74
Rot. Bonds2

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

ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 24812574) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID24812574
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1(C)C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C14H21NO5/c1-6-19-12(18)14(5)9(16)8-7-20-11(13(2,3)4)15(8)10(14)17/h8,11H,6-7H2,1-5H3/t8-,11-,14?/m1/s1
InChIKeyWVPIDRWYCWVLAB-CJCHVLCXSA-N
XLogP0.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.74
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

6-O-ethyl 7a-O-methyl (3S,6R,7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10969020
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
methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 118414772
methyl 6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 118414775
(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 141470040
(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10774302
ethyl (3S,7aS)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10802912
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
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 24812574) is ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1(C)C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O.
What is the InChIKey of ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is WVPIDRWYCWVLAB-CJCHVLCXSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-19-12(18)14(5)9(16)8-7-20-11(13(2,3)4)15(8)10(14)17/h8,11H,6-7H2,1-5H3/t8-,11-,14?/m1/s1.
What are the key properties of ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 24812574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).