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

C16H20FNO3 — CID 65294954

IUPAC3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
SMILESCCOC1CC(Nc2cc(C(=O)O)ccc2F)C12CCC2
InChIInChI=1S/C16H20FNO3/c1-2-21-14-9-13(16(14)6-3-7-16)18-12-8-10(15(19)20)4-5-11(12)17/h4-5,8,13-14,18H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyHGEYOOIRQLSBGF-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.28
Rot. Bonds5

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

3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid (PubChem CID 65294954) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
PubChem CID65294954
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
SMILESCCOC1CC(Nc2cc(C(=O)O)ccc2F)C12CCC2
InChIInChI=1S/C16H20FNO3/c1-2-21-14-9-13(16(14)6-3-7-16)18-12-8-10(15(19)20)4-5-11(12)17/h4-5,8,13-14,18H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyHGEYOOIRQLSBGF-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid (CID 65294954) is 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid is CCOC1CC(Nc2cc(C(=O)O)ccc2F)C12CCC2.
What is the InChIKey of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid?
The InChIKey is HGEYOOIRQLSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-21-14-9-13(16(14)6-3-7-16)18-12-8-10(15(19)20)4-5-11(12)17/h4-5,8,13-14,18H,2-3,6-7,9H2,1H3,(H,19,20).
What are the key properties of 3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid?
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.28, 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]-4-fluorobenzoic acid is sourced from PubChem (CID 65294954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).