4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid

C16H21NO3 — CID 67236243

IUPAC4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C16H21NO3/c18-16(19)12-5-7-14(8-6-12)20-10-2-9-17-11-13-3-1-4-15(13)17/h5-8,13,15H,1-4,9-11H2,(H,18,19)/t13-,15-/m1/s1
InChIKeyOJIPQURGEZPRSM-UKRRQHHQSA-N
MW275.35 g/mol
LogP2.64
Rot. Bonds6

About 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid

4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid (PubChem CID 67236243) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
PubChem CID67236243
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C16H21NO3/c18-16(19)12-5-7-14(8-6-12)20-10-2-9-17-11-13-3-1-4-15(13)17/h5-8,13,15H,1-4,9-11H2,(H,18,19)/t13-,15-/m1/s1
InChIKeyOJIPQURGEZPRSM-UKRRQHHQSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.64
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-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzaldehyde
CID 173055529
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
CID 67234518
N-[4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]phenyl]-2-methoxyacetamide
CID 53236223
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
CID 89123797
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid
CID 69065089

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid (CID 67236243) is 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid?
The InChIKey is OJIPQURGEZPRSM-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(19)12-5-7-14(8-6-12)20-10-2-9-17-11-13-3-1-4-15(13)17/h5-8,13,15H,1-4,9-11H2,(H,18,19)/t13-,15-/m1/s1.
What are the key properties of 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid?
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid is sourced from PubChem (CID 67236243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).