tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate

C20H27ClFNO5 — CID 118110910

IUPACtert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H27ClFNO5/c1-19(2,3)27-17(24)13-7-14(21)16(8-15(13)22)26-11-12-9-23(10-12)18(25)28-20(4,5)6/h7-8,12H,9-11H2,1-6H3
InChIKeyVELVENJMDAKOBQ-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 118110910) has the molecular formula C20H27ClFNO5 and a molecular weight of 415.89 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
PubChem CID118110910
Molecular FormulaC20H27ClFNO5
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Nametert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H27ClFNO5/c1-19(2,3)27-17(24)13-7-14(21)16(8-15(13)22)26-11-12-9-23(10-12)18(25)28-20(4,5)6/h7-8,12H,9-11H2,1-6H3
InChIKeyVELVENJMDAKOBQ-UHFFFAOYSA-N
XLogP4.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
CID 90016248
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate (CID 118110910) is tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)c1cc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is VELVENJMDAKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFNO5/c1-19(2,3)27-17(24)13-7-14(21)16(8-15(13)22)26-11-12-9-23(10-12)18(25)28-20(4,5)6/h7-8,12H,9-11H2,1-6H3.
What are the key properties of tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 415.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118110910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).