tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate

C19H26FNO3 — CID 118353600

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
SMILESCC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CNC1
InChIInChI=1S/C19H26FNO3/c1-18(2,3)24-17(22)14-7-13(12-5-6-12)16(8-15(14)20)23-11-19(4)9-21-10-19/h7-8,12,21H,5-6,9-11H2,1-4H3
InChIKeyQDLGSINGFOAXGH-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate (PubChem CID 118353600) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
PubChem CID118353600
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
SMILESCC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CNC1
InChIInChI=1S/C19H26FNO3/c1-18(2,3)24-17(22)14-7-13(12-5-6-12)16(8-15(14)20)23-11-19(4)9-21-10-19/h7-8,12,21H,5-6,9-11H2,1-4H3
InChIKeyQDLGSINGFOAXGH-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
CID 118110489
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
5-cyclopropyl-N-ethylsulfinyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzamide;1,3-dichloro-5-ethylbenzene
CID 144850110
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140765492
tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
CID 118120816
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate (CID 118353600) is tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate is CC1(COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CNC1.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate?
The InChIKey is QDLGSINGFOAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-18(2,3)24-17(22)14-7-13(12-5-6-12)16(8-15(14)20)23-11-19(4)9-21-10-19/h7-8,12,21H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate has a molecular weight of 335.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate is sourced from PubChem (CID 118353600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).