2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

C17H21NO4 — CID 138485873

IUPAC2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3O)cc1
InChIInChI=1S/C17H21NO4/c1-10(2)9-22-17(21)11-3-5-12(6-4-11)18-13-7-14(16(18)20)15(19)8-13/h3-6,10,13-15,19H,7-9H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyWOIMRWVWMFOSEM-RRFJBIMHSA-N
MW303.36 g/mol
LogP1.99
Rot. Bonds4

About 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 138485873) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
PubChem CID138485873
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3O)cc1
InChIInChI=1S/C17H21NO4/c1-10(2)9-22-17(21)11-3-5-12(6-4-11)18-13-7-14(16(18)20)15(19)8-13/h3-6,10,13-15,19H,7-9H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyWOIMRWVWMFOSEM-RRFJBIMHSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (CID 138485873) is 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is CC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3O)cc1.
What is the InChIKey of 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The InChIKey is WOIMRWVWMFOSEM-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10(2)9-22-17(21)11-3-5-12(6-4-11)18-13-7-14(16(18)20)15(19)8-13/h3-6,10,13-15,19H,7-9H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 303.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 138485873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).