tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate

C20H26FNO3 — CID 118120816

IUPACtert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2C[C@H]3CN[C@@H]2C3)cc1F
InChIInChI=1S/C20H26FNO3/c1-20(2,3)25-19(23)14-8-13(12-4-5-12)17(9-15(14)21)24-18-7-11-6-16(18)22-10-11/h8-9,11-12,16,18,22H,4-7,10H2,1-3H3/t11-,16+,18+/m0/s1
InChIKeyNCLUCWHJUQAMOV-LIXBPZJASA-N
MW347.43 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118120816) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118120816
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2C[C@H]3CN[C@@H]2C3)cc1F
InChIInChI=1S/C20H26FNO3/c1-20(2,3)25-19(23)14-8-13(12-4-5-12)17(9-15(14)21)24-18-7-11-6-16(18)22-10-11/h8-9,11-12,16,18,22H,4-7,10H2,1-3H3/t11-,16+,18+/m0/s1
InChIKeyNCLUCWHJUQAMOV-LIXBPZJASA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate (CID 118120816) is tert-butyl 4-[[(1R,4S,6R)-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-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2C[C@H]3CN[C@@H]2C3)cc1F.
What is the InChIKey of tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is NCLUCWHJUQAMOV-LIXBPZJASA-N. The full InChI is InChI=1S/C20H26FNO3/c1-20(2,3)25-19(23)14-8-13(12-4-5-12)17(9-15(14)21)24-18-7-11-6-16(18)22-10-11/h8-9,11-12,16,18,22H,4-7,10H2,1-3H3/t11-,16+,18+/m0/s1.
What are the key properties of tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 347.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118120816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).