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

C16H23NO5 — CID 25105083

IUPACmethyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@@]1(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C16H23NO5/c1-7-8-15(5)10(18)16(13(20)21-6)9-22-12(14(2,3)4)17(16)11(15)19/h7,12H,1,8-9H2,2-6H3/t12-,15-,16-/m1/s1
InChIKeyCZEKPLMZAZYHKV-DAXOMENPSA-N
MW309.36 g/mol
LogP1.29
Rot. Bonds3

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

methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 25105083) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID25105083
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@@]1(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C16H23NO5/c1-7-8-15(5)10(18)16(13(20)21-6)9-22-12(14(2,3)4)17(16)11(15)19/h7,12H,1,8-9H2,2-6H3/t12-,15-,16-/m1/s1
InChIKeyCZEKPLMZAZYHKV-DAXOMENPSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134
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,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
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
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
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 (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate
CID 140695695
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10874277
but-1-ene;methyl (3S,6S,7S,7aS)-3-butyl-7-hydroxy-6,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 145482364

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 25105083) is methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is C=CC[C@@]1(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O.
What is the InChIKey of methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is CZEKPLMZAZYHKV-DAXOMENPSA-N. The full InChI is InChI=1S/C16H23NO5/c1-7-8-15(5)10(18)16(13(20)21-6)9-22-12(14(2,3)4)17(16)11(15)19/h7,12H,1,8-9H2,2-6H3/t12-,15-,16-/m1/s1.
What are the key properties of methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 25105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).