3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid

C16H20FNO3 — CID 64865568

IUPAC3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
SMILESCC1(C)C(Nc2cc(C(=O)O)ccc2F)C2CCCOC21
InChIInChI=1S/C16H20FNO3/c1-16(2)13(10-4-3-7-21-14(10)16)18-12-8-9(15(19)20)5-6-11(12)17/h5-6,8,10,13-14,18H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyPEZORJHOAHTWAL-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.14
Rot. Bonds3

About 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid

3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid (PubChem CID 64865568) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
PubChem CID64865568
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
SMILESCC1(C)C(Nc2cc(C(=O)O)ccc2F)C2CCCOC21
InChIInChI=1S/C16H20FNO3/c1-16(2)13(10-4-3-7-21-14(10)16)18-12-8-9(15(19)20)5-6-11(12)17/h5-6,8,10,13-14,18H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyPEZORJHOAHTWAL-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid with MolForge

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Related Compounds

4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-fluorophenyl]acetamide
CID 64863306
N-(2,5-dichlorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865349
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
CID 64863449
6-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]pyridine-2-carboxylic acid
CID 122054004
4-chloro-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
CID 64862843
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
CID 64864864
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 83076223
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594

Frequently Asked Questions

What is the IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid (CID 64865568) is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid is CC1(C)C(Nc2cc(C(=O)O)ccc2F)C2CCCOC21.
What is the InChIKey of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid?
The InChIKey is PEZORJHOAHTWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(2)13(10-4-3-7-21-14(10)16)18-12-8-9(15(19)20)5-6-11(12)17/h5-6,8,10,13-14,18H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid?
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 64865568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).