ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H24N2O4 — CID 164698206

IUPACethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H24N2O4/c1-2-28-21(27)22(12-15-6-4-3-5-7-15)13-17-9-10-18(22)24(17)20(26)16-8-11-19(25)23-14-16/h3-8,11,14,17-18H,2,9-10,12-13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1
InChIKeyJAKGJGAPTUHONY-FGSXEWAUSA-N
MW380.44 g/mol
LogP2.54
Rot. Bonds5

About ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164698206) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164698206
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H24N2O4/c1-2-28-21(27)22(12-15-6-4-3-5-7-15)13-17-9-10-18(22)24(17)20(26)16-8-11-19(25)23-14-16/h3-8,11,14,17-18H,2,9-10,12-13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1
InChIKeyJAKGJGAPTUHONY-FGSXEWAUSA-N
XLogP2.54
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164698206) is ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JAKGJGAPTUHONY-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-28-21(27)22(12-15-6-4-3-5-7-15)13-17-9-10-18(22)24(17)20(26)16-8-11-19(25)23-14-16/h3-8,11,14,17-18H,2,9-10,12-13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164698206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).