ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate

C17H21NO4 — CID 11833604

IUPACethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]2CC(=O)O[C@]1(c1ccccc1)C2(C)C
InChIInChI=1S/C17H21NO4/c1-4-21-15(20)14-17(11-8-6-5-7-9-11)16(2,3)12(18-14)10-13(19)22-17/h5-9,12,14,18H,4,10H2,1-3H3/t12-,14+,17-/m0/s1
InChIKeyMLCCLIYBBDZYIV-QEORTHHSSA-N
MW303.36 g/mol
LogP1.76
Rot. Bonds3

About ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate

ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 11833604) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID11833604
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]2CC(=O)O[C@]1(c1ccccc1)C2(C)C
InChIInChI=1S/C17H21NO4/c1-4-21-15(20)14-17(11-8-6-5-7-9-11)16(2,3)12(18-14)10-13(19)22-17/h5-9,12,14,18H,4,10H2,1-3H3/t12-,14+,17-/m0/s1
InChIKeyMLCCLIYBBDZYIV-QEORTHHSSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate (CID 11833604) is ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate is CCOC(=O)[C@H]1N[C@H]2CC(=O)O[C@]1(c1ccccc1)C2(C)C.
What is the InChIKey of ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is MLCCLIYBBDZYIV-QEORTHHSSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-21-15(20)14-17(11-8-6-5-7-9-11)16(2,3)12(18-14)10-13(19)22-17/h5-9,12,14,18H,4,10H2,1-3H3/t12-,14+,17-/m0/s1.
What are the key properties of ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate?
ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 11833604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).