2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid

C17H22FNO4 — CID 121438674

IUPAC2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C17H22FNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(18)16(20)21/h2-6,13-15H,7-11H2,1H3,(H,20,21)
InChIKeyFTXDIBUEAGJTCI-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.24
Rot. Bonds5

About 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid

2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid (PubChem CID 121438674) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid
PubChem CID121438674
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C17H22FNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(18)16(20)21/h2-6,13-15H,7-11H2,1H3,(H,20,21)
InChIKeyFTXDIBUEAGJTCI-UHFFFAOYSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid (CID 121438674) is 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid is CN(C(=O)OCc1ccccc1)C1CCC(C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid?
The InChIKey is FTXDIBUEAGJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(18)16(20)21/h2-6,13-15H,7-11H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid?
2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid has a molecular weight of 323.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 121438674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).