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

C16H21NO3 — CID 65295482

IUPAC3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
SMILESCCOC1CC(Nc2cccc(C(=O)O)c2)C12CCC2
InChIInChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)7-4-8-16)17-12-6-3-5-11(9-12)15(18)19/h3,5-6,9,13-14,17H,2,4,7-8,10H2,1H3,(H,18,19)
InChIKeyHQXAQFUBPPCCME-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.14
Rot. Bonds5

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

3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid (PubChem CID 65295482) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
PubChem CID65295482
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
SMILESCCOC1CC(Nc2cccc(C(=O)O)c2)C12CCC2
InChIInChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)7-4-8-16)17-12-6-3-5-11(9-12)15(18)19/h3,5-6,9,13-14,17H,2,4,7-8,10H2,1H3,(H,18,19)
InChIKeyHQXAQFUBPPCCME-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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Related Compounds

4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295433
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
CID 65294954
3-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]phenol
CID 65167993
3-ethoxy-N-(3-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65294372
3-ethoxy-N-(3-propan-2-ylphenyl)spiro[3.3]heptan-1-amine
CID 65295135
3-ethoxy-N-(3-iodophenyl)spiro[3.4]octan-1-amine
CID 64864037
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
3-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzamide
CID 65167560
N-(3-ethoxyspiro[3.3]heptan-1-yl)quinolin-6-amine
CID 65294575
N-(3,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295033
2,6-dichloro-4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]phenol
CID 107679311
4-[(3-ethoxyspiro[3.3]heptan-1-yl)sulfamoyl]-3-methoxybenzoic acid
CID 136549077

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid (CID 65295482) is 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid is CCOC1CC(Nc2cccc(C(=O)O)c2)C12CCC2.
What is the InChIKey of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
The InChIKey is HQXAQFUBPPCCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-14-10-13(16(14)7-4-8-16)17-12-6-3-5-11(9-12)15(18)19/h3,5-6,9,13-14,17H,2,4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid?
3-[(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 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid is sourced from PubChem (CID 65295482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).