(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid

C16H19NO4 — CID 155164047

IUPAC(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CC(Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c18-14(19)16(8-11-4-2-1-3-5-11)9-12-6-7-13(10-16)17(12)15(20)21/h1-5,12-13H,6-10H2,(H,18,19)(H,20,21)/t12-,13+,16?
InChIKeyYSOYNKYBOZKTDD-OCZCAGDBSA-N
MW289.33 g/mol
LogP2.60
Rot. Bonds3

About (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid

(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid (PubChem CID 155164047) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
PubChem CID155164047
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CC(Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c18-14(19)16(8-11-4-2-1-3-5-11)9-12-6-7-13(10-16)17(12)15(20)21/h1-5,12-13H,6-10H2,(H,18,19)(H,20,21)/t12-,13+,16?
InChIKeyYSOYNKYBOZKTDD-OCZCAGDBSA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid (CID 155164047) is (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid is O=C(O)N1[C@@H]2CC[C@H]1CC(Cc1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
The InChIKey is YSOYNKYBOZKTDD-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(19)16(8-11-4-2-1-3-5-11)9-12-6-7-13(10-16)17(12)15(20)21/h1-5,12-13H,6-10H2,(H,18,19)(H,20,21)/t12-,13+,16?.
What are the key properties of (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid?
(1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid is sourced from PubChem (CID 155164047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).