3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid

C10H18N2O2 — CID 130884712

IUPAC3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid
SMILESO=C(O)CCN1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C10H18N2O2/c13-10(14)4-6-12-8-1-2-9(12)7-11-5-3-8/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m1/s1
InChIKeyJBYZXXUBQFHZPV-BDAKNGLRSA-N
MW198.27 g/mol
LogP0.29
Rot. Bonds3

About 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid

3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid (PubChem CID 130884712) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid
PubChem CID130884712
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid
SMILESO=C(O)CCN1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C10H18N2O2/c13-10(14)4-6-12-8-1-2-9(12)7-11-5-3-8/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m1/s1
InChIKeyJBYZXXUBQFHZPV-BDAKNGLRSA-N
XLogP0.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid?
The IUPAC name of 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid (CID 130884712) is 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid?
The canonical SMILES for 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid is O=C(O)CCN1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid?
The InChIKey is JBYZXXUBQFHZPV-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18N2O2/c13-10(14)4-6-12-8-1-2-9(12)7-11-5-3-8/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid?
3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]propanoic acid is sourced from PubChem (CID 130884712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).