4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid

C16H21NO3 — CID 65295433

IUPAC4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
SMILESCCOC1CC(Nc2ccc(C(=O)O)cc2)C12CCC2
InChIInChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)8-3-9-16)17-12-6-4-11(5-7-12)15(18)19/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyAJZLEAAOCLCNBD-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.14
Rot. Bonds5

About 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid

4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid (PubChem CID 65295433) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
PubChem CID65295433
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
SMILESCCOC1CC(Nc2ccc(C(=O)O)cc2)C12CCC2
InChIInChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)8-3-9-16)17-12-6-4-11(5-7-12)15(18)19/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyAJZLEAAOCLCNBD-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid (CID 65295433) is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid is CCOC1CC(Nc2ccc(C(=O)O)cc2)C12CCC2.
What is the InChIKey of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The InChIKey is AJZLEAAOCLCNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)8-3-9-16)17-12-6-4-11(5-7-12)15(18)19/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid is sourced from PubChem (CID 65295433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).