methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate

C18H20FNO3 — CID 176581068

IUPACmethyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2CCN(C(=O)C34CC3C4)CC2)c1F
InChIInChI=1S/C18H20FNO3/c1-23-16(21)14-4-2-3-13(15(14)19)11-5-7-20(8-6-11)17(22)18-9-12(18)10-18/h2-4,11-12H,5-10H2,1H3
InChIKeyMAUMKJVEDNUWLW-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.73
Rot. Bonds3

About methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate

methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate (PubChem CID 176581068) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
PubChem CID176581068
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2CCN(C(=O)C34CC3C4)CC2)c1F
InChIInChI=1S/C18H20FNO3/c1-23-16(21)14-4-2-3-13(15(14)19)11-5-7-20(8-6-11)17(22)18-9-12(18)10-18/h2-4,11-12H,5-10H2,1H3
InChIKeyMAUMKJVEDNUWLW-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
CID 176578685
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
CID 176579432
methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate
CID 176581415
methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
CID 159388662
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
1-(2-fluoro-3-piperidin-4-ylphenyl)ethanone
CID 57448055
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
CID 176582398
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzamide
CID 176577503
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
(2-fluoro-3-piperidin-4-ylphenyl)-morpholin-4-ylmethanone
CID 166001125
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate (CID 176581068) is methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate is COC(=O)c1cccc(C2CCN(C(=O)C34CC3C4)CC2)c1F.
What is the InChIKey of methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate?
The InChIKey is MAUMKJVEDNUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-23-16(21)14-4-2-3-13(15(14)19)11-5-7-20(8-6-11)17(22)18-9-12(18)10-18/h2-4,11-12H,5-10H2,1H3.
What are the key properties of methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate?
methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate has a molecular weight of 317.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 176581068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).