dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate

C10H15NO5 — CID 14119759

IUPACdimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CON2CCCC21
InChIInChI=1S/C10H15NO5/c1-14-8(12)10(9(13)15-2)6-16-11-5-3-4-7(10)11/h7H,3-6H2,1-2H3
InChIKeyVSEHAQSYANAOFB-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.27
Rot. Bonds2

About dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate

dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate (PubChem CID 14119759) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate
PubChem CID14119759
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Namedimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CON2CCCC21
InChIInChI=1S/C10H15NO5/c1-14-8(12)10(9(13)15-2)6-16-11-5-3-4-7(10)11/h7H,3-6H2,1-2H3
InChIKeyVSEHAQSYANAOFB-UHFFFAOYSA-N
XLogP-0.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 102082195
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CID 82856905
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857076
methyl 2-cyclopentyloxirane-2-carboxylate
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CID 574749
dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
CID 135021510
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
methyl (2R)-2-[(R)-cyclohexyl(hydroxy)methyl]oxirane-2-carboxylate
CID 102229294
methyl (3aS,6aS)-3a-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 50941594
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 1-amino-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 105441160

Frequently Asked Questions

What is the IUPAC name of dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate?
The IUPAC name of dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate (CID 14119759) is dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate?
The canonical SMILES for dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CON2CCCC21.
What is the InChIKey of dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate?
The InChIKey is VSEHAQSYANAOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-14-8(12)10(9(13)15-2)6-16-11-5-3-4-7(10)11/h7H,3-6H2,1-2H3.
What are the key properties of dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate?
dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate has a molecular weight of 229.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3a,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3-dicarboxylate is sourced from PubChem (CID 14119759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).