methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate

C20H26FNO3 — CID 176581415

IUPACmethyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2CCC(C)(C)N(C(=O)C3(C)CC3)C2)c1F
InChIInChI=1S/C20H26FNO3/c1-19(2)9-8-13(12-22(19)18(24)20(3)10-11-20)14-6-5-7-15(16(14)21)17(23)25-4/h5-7,13H,8-12H2,1-4H3
InChIKeyJPKBALPOVKBCCZ-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate

methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate (PubChem CID 176581415) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate
PubChem CID176581415
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Namemethyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2CCC(C)(C)N(C(=O)C3(C)CC3)C2)c1F
InChIInChI=1S/C20H26FNO3/c1-19(2)9-8-13(12-22(19)18(24)20(3)10-11-20)14-6-5-7-15(16(14)21)17(23)25-4/h5-7,13H,8-12H2,1-4H3
InChIKeyJPKBALPOVKBCCZ-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate 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

methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176581068
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
CID 176578685
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane
CID 176582211
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
CID 20808745
methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate
CID 86648859
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
CID 176582398

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate (CID 176581415) is methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate is COC(=O)c1cccc(C2CCC(C)(C)N(C(=O)C3(C)CC3)C2)c1F.
What is the InChIKey of methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate?
The InChIKey is JPKBALPOVKBCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-19(2)9-8-13(12-22(19)18(24)20(3)10-11-20)14-6-5-7-15(16(14)21)17(23)25-4/h5-7,13H,8-12H2,1-4H3.
What are the key properties of methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate?
methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate has a molecular weight of 347.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 176581415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).