dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

C16H17NO5 — CID 101413354

IUPACdimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CON=C2[C@@H]1c1ccccc1
InChIInChI=1S/C16H17NO5/c1-20-14(18)16(15(19)21-2)8-11-9-22-17-13(11)12(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyQVOQGBRUUZCFID-RYUDHWBXSA-N
MW303.31 g/mol
LogP1.51
Rot. Bonds3

About dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (PubChem CID 101413354) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
PubChem CID101413354
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namedimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CON=C2[C@@H]1c1ccccc1
InChIInChI=1S/C16H17NO5/c1-20-14(18)16(15(19)21-2)8-11-9-22-17-13(11)12(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyQVOQGBRUUZCFID-RYUDHWBXSA-N
XLogP1.51
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.51
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

trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
dimethyl (2R)-4-benzyl-3-formyl-2-phenylcyclopent-3-ene-1,1-dicarboxylate
CID 154714296
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
trans-dimethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-methylcyclopentane-1,1-dicarboxylate
CID 102278456
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The IUPAC name of dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (CID 101413354) is dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2CON=C2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The InChIKey is QVOQGBRUUZCFID-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-14(18)16(15(19)21-2)8-11-9-22-17-13(11)12(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is sourced from PubChem (CID 101413354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).