tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate

C25H29ClFNO3 — CID 144849891

IUPACtert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate
SMILESCC(c1ccccc1)N1CC2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3Cl)C1C2
InChIInChI=1S/C25H29ClFNO3/c1-15(17-8-6-5-7-9-17)28-14-16-10-21(28)23(11-16)30-22-13-20(27)18(12-19(22)26)24(29)31-25(2,3)4/h5-9,12-13,15-16,21,23H,10-11,14H2,1-4H3
InChIKeyPNTSOYVLUISVFC-UHFFFAOYSA-N
MW445.96 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate

tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate (PubChem CID 144849891) has the molecular formula C25H29ClFNO3 and a molecular weight of 445.96 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate
PubChem CID144849891
Molecular FormulaC25H29ClFNO3
Molecular Weight445.96 g/mol
Exact Mass445.18
IUPAC Nametert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate
SMILESCC(c1ccccc1)N1CC2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3Cl)C1C2
InChIInChI=1S/C25H29ClFNO3/c1-15(17-8-6-5-7-9-17)28-14-16-10-21(28)23(11-16)30-22-13-20(27)18(12-19(22)26)24(29)31-25(2,3)4/h5-9,12-13,15-16,21,23H,10-11,14H2,1-4H3
InChIKeyPNTSOYVLUISVFC-UHFFFAOYSA-N
XLogP6.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[(1R,4S,6R)-2-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
CID 118120737
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
CID 122699924
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
CID 118120816
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 146461988
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate?
The IUPAC name of tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate (CID 144849891) is tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate is CC(c1ccccc1)N1CC2CC(Oc3cc(F)c(C(=O)OC(C)(C)C)cc3Cl)C1C2.
What is the InChIKey of tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate?
The InChIKey is PNTSOYVLUISVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO3/c1-15(17-8-6-5-7-9-17)28-14-16-10-21(28)23(11-16)30-22-13-20(27)18(12-19(22)26)24(29)31-25(2,3)4/h5-9,12-13,15-16,21,23H,10-11,14H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate?
tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate has a molecular weight of 445.96 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate is sourced from PubChem (CID 144849891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).