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

C13H21NO5 — CID 11747674

IUPACmethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@]2(C)O
InChIInChI=1S/C13H21NO5/c1-11(2,3)9-14-8(15)6-12(4,17)13(14,7-19-9)10(16)18-5/h9,17H,6-7H2,1-5H3/t9-,12+,13+/m1/s1
InChIKeyOQWHFYOASFSKCV-ICCXJUOJSA-N
MW271.31 g/mol
LogP0.28
Rot. Bonds1

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

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 11747674) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID11747674
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@]2(C)O
InChIInChI=1S/C13H21NO5/c1-11(2,3)9-14-8(15)6-12(4,17)13(14,7-19-9)10(16)18-5/h9,17H,6-7H2,1-5H3/t9-,12+,13+/m1/s1
InChIKeyOQWHFYOASFSKCV-ICCXJUOJSA-N
XLogP0.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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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
(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-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884693
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhex-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884729
methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884767
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 (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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 11747674) is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C[C@]2(C)O.
What is the InChIKey of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is OQWHFYOASFSKCV-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H21NO5/c1-11(2,3)9-14-8(15)6-12(4,17)13(14,7-19-9)10(16)18-5/h9,17H,6-7H2,1-5H3/t9-,12+,13+/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 11747674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).