2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid

C14H26N2O2 — CID 54960108

IUPAC2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid
SMILESCC(NC1C2CCCC1CN(C(C)C)C2)C(=O)O
InChIInChI=1S/C14H26N2O2/c1-9(2)16-7-11-5-4-6-12(8-16)13(11)15-10(3)14(17)18/h9-13,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyVGYSFVZGMBZPOC-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.56
Rot. Bonds4

About 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid

2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid (PubChem CID 54960108) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid
PubChem CID54960108
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid
SMILESCC(NC1C2CCCC1CN(C(C)C)C2)C(=O)O
InChIInChI=1S/C14H26N2O2/c1-9(2)16-7-11-5-4-6-12(8-16)13(11)15-10(3)14(17)18/h9-13,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyVGYSFVZGMBZPOC-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid?
The IUPAC name of 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid (CID 54960108) is 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid?
The canonical SMILES for 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid is CC(NC1C2CCCC1CN(C(C)C)C2)C(=O)O.
What is the InChIKey of 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid?
The InChIKey is VGYSFVZGMBZPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-9(2)16-7-11-5-4-6-12(8-16)13(11)15-10(3)14(17)18/h9-13,15H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid?
2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid has a molecular weight of 254.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid is sourced from PubChem (CID 54960108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).