dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate

C11H17NO5 — CID 102437477

IUPACdimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCCN2O[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H17NO5/c1-11(10(14)16-3)8(9(13)15-2)7-5-4-6-12(7)17-11/h7-8H,4-6H2,1-3H3/t7-,8+,11-/m1/s1
InChIKeyLYIPCOPOSUCWOT-VHSKPIJISA-N
MW243.26 g/mol
LogP0.12
Rot. Bonds2

About dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate

dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 102437477) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID102437477
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namedimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCCN2O[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H17NO5/c1-11(10(14)16-3)8(9(13)15-2)7-5-4-6-12(7)17-11/h7-8H,4-6H2,1-3H3/t7-,8+,11-/m1/s1
InChIKeyLYIPCOPOSUCWOT-VHSKPIJISA-N
XLogP0.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (CID 102437477) is dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2CCCN2O[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is LYIPCOPOSUCWOT-VHSKPIJISA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(10(14)16-3)8(9(13)15-2)7-5-4-6-12(7)17-11/h7-8H,4-6H2,1-3H3/t7-,8+,11-/m1/s1.
What are the key properties of dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 102437477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).