methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate

C12H20FNO3 — CID 90331995

IUPACmethyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1(CNC(C)=O)CCCCC1
InChIInChI=1S/C12H20FNO3/c1-9(15)14-8-12(6-4-3-5-7-12)10(13)11(16)17-2/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyQJRZIGIQYANIOK-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate

methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate (PubChem CID 90331995) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate
PubChem CID90331995
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1(CNC(C)=O)CCCCC1
InChIInChI=1S/C12H20FNO3/c1-9(15)14-8-12(6-4-3-5-7-12)10(13)11(16)17-2/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyQJRZIGIQYANIOK-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)cyclohexyl]-2-fluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-(Acetamidomethyl)cyclohexyl)acetic acid
CID 5248228
Ethyl 3-oxo-2-azaspiro[4.5]decane-8-carboxylate
CID 59455401
Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
CID 134849546
Ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 134861886
8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
CID 162409356
2-[1-[(2,2-Dimethylpropanoylamino)methyl]cyclohexyl]acetic acid
CID 5248229
Methyl 1-[(cyclobutanecarbonylamino)methyl]cyclohexane-1-carboxylate
CID 75520660
Methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 86788432
1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid
CID 61660406
methyl (5R,9S)-7-fluoro-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 89983193
Methyl 6-fluoro-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 89983358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate?
The IUPAC name of methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate (CID 90331995) is methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate?
The canonical SMILES for methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate is COC(=O)C(F)C1(CNC(C)=O)CCCCC1.
What is the InChIKey of methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate?
The InChIKey is QJRZIGIQYANIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-9(15)14-8-12(6-4-3-5-7-12)10(13)11(16)17-2/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate?
methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate 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)cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 90331995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).