3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate

C16H24N2O7 — CID 12991431

IUPAC3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NO[C@@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H24N2O7/c1-6-23-12(19)11-9-7-16(13(20)22-5,8-10(9)25-18-11)17-14(21)24-15(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,21)/t9-,10+,16+/m0/s1
InChIKeyPGCVSRWUHIGVLJ-YNHOBRIKSA-N
MW356.38 g/mol
LogP1.15
Rot. Bonds4

About 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate (PubChem CID 12991431) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
PubChem CID12991431
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NO[C@@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H24N2O7/c1-6-23-12(19)11-9-7-16(13(20)22-5,8-10(9)25-18-11)17-14(21)24-15(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,21)/t9-,10+,16+/m0/s1
InChIKeyPGCVSRWUHIGVLJ-YNHOBRIKSA-N
XLogP1.15
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate (CID 12991431) is 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate is CCOC(=O)C1=NO[C@@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]12.
What is the InChIKey of 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
The InChIKey is PGCVSRWUHIGVLJ-YNHOBRIKSA-N. The full InChI is InChI=1S/C16H24N2O7/c1-6-23-12(19)11-9-7-16(13(20)22-5,8-10(9)25-18-11)17-14(21)24-15(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,21)/t9-,10+,16+/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate is sourced from PubChem (CID 12991431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).