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

C9H15NO3 — CID 170366864

IUPAC3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C9H15NO3/c11-9(12)1-2-13-5-7-3-6-4-8(6)10-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
InChIKeyLKLCVEOBFMWWJE-CSMHCCOUSA-N
MW185.22 g/mol
LogP0.23
Rot. Bonds5

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

3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (PubChem CID 170366864) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
PubChem CID170366864
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C9H15NO3/c11-9(12)1-2-13-5-7-3-6-4-8(6)10-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
InChIKeyLKLCVEOBFMWWJE-CSMHCCOUSA-N
XLogP0.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 169177331
[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methanol
CID 141345236
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
propan-2-yl 2-(2-azabicyclo[3.1.0]hexan-3-yl)acetate
CID 168985983
3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170196684
3-(2-carboxyethoxy)propanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 162174000
N-[[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87261116
3-[(1-methylpyrrolidin-2-yl)methoxy]propanoic acid
CID 83817688
3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170367841
3-[[(2S)-1-methylpiperidin-2-yl]methoxy]propanoic acid
CID 170367402
3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 174164505
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (CID 170366864) is 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1.
What is the InChIKey of 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The InChIKey is LKLCVEOBFMWWJE-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)1-2-13-5-7-3-6-4-8(6)10-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1.
What are the key properties of 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 170366864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).