methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate

C12H20FNO3 — CID 71586021

IUPACmethyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate
SMILESCOC(=O)CC1(CNC(C)=O)CCC(F)CC1
InChIInChI=1S/C12H20FNO3/c1-9(15)14-8-12(7-11(16)17-2)5-3-10(13)4-6-12/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyREUKCGGBXIKYMX-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate

methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate (PubChem CID 71586021) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate
PubChem CID71586021
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate
SMILESCOC(=O)CC1(CNC(C)=O)CCC(F)CC1
InChIInChI=1S/C12H20FNO3/c1-9(15)14-8-12(7-11(16)17-2)5-3-10(13)4-6-12/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyREUKCGGBXIKYMX-UHFFFAOYSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate 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 methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate (CID 71586021) is methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate is COC(=O)CC1(CNC(C)=O)CCC(F)CC1.
What is the InChIKey of methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate?
The InChIKey is REUKCGGBXIKYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-9(15)14-8-12(7-11(16)17-2)5-3-10(13)4-6-12/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate?
methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate has a molecular weight of 245.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(acetamidomethyl)-4-fluorocyclohexyl]acetate is sourced from PubChem (CID 71586021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).