ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C12H17NO4 — CID 11379439

IUPACethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCOC(=O)[C@]12C=CCN1C(=O)O[C@H]2C(C)C
InChIInChI=1S/C12H17NO4/c1-4-16-10(14)12-6-5-7-13(12)11(15)17-9(12)8(2)3/h5-6,8-9H,4,7H2,1-3H3/t9-,12+/m0/s1
InChIKeyBJEVGKXTRYZJGT-JOYOIKCWSA-N
MW239.27 g/mol
LogP1.33
Rot. Bonds3

About ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 11379439) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID11379439
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCOC(=O)[C@]12C=CCN1C(=O)O[C@H]2C(C)C
InChIInChI=1S/C12H17NO4/c1-4-16-10(14)12-6-5-7-13(12)11(15)17-9(12)8(2)3/h5-6,8-9H,4,7H2,1-3H3/t9-,12+/m0/s1
InChIKeyBJEVGKXTRYZJGT-JOYOIKCWSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 11379439) is ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCOC(=O)[C@]12C=CCN1C(=O)O[C@H]2C(C)C.
What is the InChIKey of ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is BJEVGKXTRYZJGT-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-10(14)12-6-5-7-13(12)11(15)17-9(12)8(2)3/h5-6,8-9H,4,7H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 11379439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).