[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate

C19H24FNO3 — CID 7758828

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H24FNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-5-4-6-14(20)7-13/h4-7,15H,8-12H2,1-3H3/t15-,19-/m0/s1
InChIKeyZWWTZFQRCKNETI-KXBFYZLASA-N
MW333.40 g/mol
LogP3.41
Rot. Bonds3

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate (PubChem CID 7758828) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
PubChem CID7758828
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H24FNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-5-4-6-14(20)7-13/h4-7,15H,8-12H2,1-3H3/t15-,19-/m0/s1
InChIKeyZWWTZFQRCKNETI-KXBFYZLASA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate (CID 7758828) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cccc(F)c2)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate?
The InChIKey is ZWWTZFQRCKNETI-KXBFYZLASA-N. The full InChI is InChI=1S/C19H24FNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-5-4-6-14(20)7-13/h4-7,15H,8-12H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate has a molecular weight of 333.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate is sourced from PubChem (CID 7758828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).