2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid

C20H28N2O3 — CID 72850225

IUPAC2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C20H28N2O3/c23-20(24)19-4-2-1-3-16(19)13-21-11-15-5-6-18(21)14-22(12-15)17-7-9-25-10-8-17/h1-4,15,17-18H,5-14H2,(H,23,24)/t15-,18-/m1/s1
InChIKeyZVSLEDBKWURRLE-CRAIPNDOSA-N
MW344.45 g/mol
LogP2.46
Rot. Bonds4

About 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid

2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid (PubChem CID 72850225) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
PubChem CID72850225
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C20H28N2O3/c23-20(24)19-4-2-1-3-16(19)13-21-11-15-5-6-18(21)14-22(12-15)17-7-9-25-10-8-17/h1-4,15,17-18H,5-14H2,(H,23,24)/t15-,18-/m1/s1
InChIKeyZVSLEDBKWURRLE-CRAIPNDOSA-N
XLogP2.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid (CID 72850225) is 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The InChIKey is ZVSLEDBKWURRLE-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-20(24)19-4-2-1-3-16(19)13-21-11-15-5-6-18(21)14-22(12-15)17-7-9-25-10-8-17/h1-4,15,17-18H,5-14H2,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 72850225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).