3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid

C12H21NO3 — CID 170196684

IUPAC3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESCC(C)N1[C@H](COCCC(=O)O)C[C@H]2C[C@H]21
InChIInChI=1S/C12H21NO3/c1-8(2)13-10(5-9-6-11(9)13)7-16-4-3-12(14)15/h8-11H,3-7H2,1-2H3,(H,14,15)/t9-,10-,11+/m0/s1
InChIKeyGRQCGWVOEVIPRF-GARJFASQSA-N
MW227.30 g/mol
LogP1.35
Rot. Bonds6

About 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid

3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (PubChem CID 170196684) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
PubChem CID170196684
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESCC(C)N1[C@H](COCCC(=O)O)C[C@H]2C[C@H]21
InChIInChI=1S/C12H21NO3/c1-8(2)13-10(5-9-6-11(9)13)7-16-4-3-12(14)15/h8-11H,3-7H2,1-2H3,(H,14,15)/t9-,10-,11+/m0/s1
InChIKeyGRQCGWVOEVIPRF-GARJFASQSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (CID 170196684) is 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is CC(C)N1[C@H](COCCC(=O)O)C[C@H]2C[C@H]21.
What is the InChIKey of 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The InChIKey is GRQCGWVOEVIPRF-GARJFASQSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)13-10(5-9-6-11(9)13)7-16-4-3-12(14)15/h8-11H,3-7H2,1-2H3,(H,14,15)/t9-,10-,11+/m0/s1.
What are the key properties of 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 170196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).