4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid

C15H19NO3 — CID 67234518

IUPAC4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2CC[C@@H]3C[C@@H]32)cc1
InChIInChI=1S/C15H19NO3/c17-15(18)11-2-4-13(5-3-11)19-9-1-7-16-8-6-12-10-14(12)16/h2-5,12,14H,1,6-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyKVCCWZJHOYISJQ-OCCSQVGLSA-N
MW261.32 g/mol
LogP2.25
Rot. Bonds6

About 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid

4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid (PubChem CID 67234518) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
PubChem CID67234518
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2CC[C@@H]3C[C@@H]32)cc1
InChIInChI=1S/C15H19NO3/c17-15(18)11-2-4-13(5-3-11)19-9-1-7-16-8-6-12-10-14(12)16/h2-5,12,14H,1,6-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyKVCCWZJHOYISJQ-OCCSQVGLSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.25
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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Related Compounds

4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
CID 89123797
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid
CID 62332504
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide
CID 53237196
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
4-(4-hydroxybutoxy)benzoic acid
CID 15218596

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid (CID 67234518) is 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2CC[C@@H]3C[C@@H]32)cc1.
What is the InChIKey of 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid?
The InChIKey is KVCCWZJHOYISJQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)11-2-4-13(5-3-11)19-9-1-7-16-8-6-12-10-14(12)16/h2-5,12,14H,1,6-10H2,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid?
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid is sourced from PubChem (CID 67234518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).