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

C28H32ClF2NO3 — CID 118120737

IUPACtert-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
SMILESC[C@H](c1ccc(F)cc1Cl)N1C[C@H]2C[C@@H]1[C@H](Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)C2
InChIInChI=1S/C28H32ClF2NO3/c1-15(19-8-7-18(30)11-22(19)29)32-14-16-9-24(32)26(10-16)34-25-13-23(31)21(12-20(25)17-5-6-17)27(33)35-28(2,3)4/h7-8,11-13,15-17,24,26H,5-6,9-10,14H2,1-4H3/t15-,16+,24-,26-/m1/s1
InChIKeyNSTGFZHMDLRHAM-WFFCTADGSA-N
MW504.02 g/mol
LogP7.05
Rot. Bonds6

About 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

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 (PubChem CID 118120737) has the molecular formula C28H32ClF2NO3 and a molecular weight of 504.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118120737
Molecular FormulaC28H32ClF2NO3
Molecular Weight504.02 g/mol
Exact Mass503.20
IUPAC Nametert-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
SMILESC[C@H](c1ccc(F)cc1Cl)N1C[C@H]2C[C@@H]1[C@H](Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)C2
InChIInChI=1S/C28H32ClF2NO3/c1-15(19-8-7-18(30)11-22(19)29)32-14-16-9-24(32)26(10-16)34-25-13-23(31)21(12-20(25)17-5-6-17)27(33)35-28(2,3)4/h7-8,11-13,15-17,24,26H,5-6,9-10,14H2,1-4H3/t15-,16+,24-,26-/m1/s1
InChIKeyNSTGFZHMDLRHAM-WFFCTADGSA-N
XLogP7.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1ccc(F)cc1Cl)N1C[C@H]2C[C@@H]1[C@H](Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is NSTGFZHMDLRHAM-WFFCTADGSA-N. The full InChI is InChI=1S/C28H32ClF2NO3/c1-15(19-8-7-18(30)11-22(19)29)32-14-16-9-24(32)26(10-16)34-25-13-23(31)21(12-20(25)17-5-6-17)27(33)35-28(2,3)4/h7-8,11-13,15-17,24,26H,5-6,9-10,14H2,1-4H3/t15-,16+,24-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.02 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118120737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).