methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate

C11H17NO3 — CID 7160880

IUPACmethyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H]2CCCCCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-14-11(13)10-8-6-4-2-3-5-7-9(8)15-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyJAZIKWSZZFMXNO-RKDXNWHRSA-N
MW211.26 g/mol
LogP1.88
Rot. Bonds1

About methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate

methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate (PubChem CID 7160880) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
PubChem CID7160880
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H]2CCCCCC[C@@H]12
InChIInChI=1S/C11H17NO3/c1-14-11(13)10-8-6-4-2-3-5-7-9(8)15-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyJAZIKWSZZFMXNO-RKDXNWHRSA-N
XLogP1.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate (CID 7160880) is methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate is COC(=O)C1=NO[C@@H]2CCCCCC[C@@H]12.
What is the InChIKey of methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The InChIKey is JAZIKWSZZFMXNO-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17NO3/c1-14-11(13)10-8-6-4-2-3-5-7-9(8)15-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 7160880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).