[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate

C20H26FNO4 — CID 50938293

IUPAC[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1F
InChIInChI=1S/C20H26FNO4/c1-19(2)8-14-9-20(3,11-19)12-22(14)17(23)10-26-18(24)13-5-6-16(25-4)15(21)7-13/h5-7,14H,8-12H2,1-4H3/t14-,20+/m1/s1
InChIKeyICUPPFPEGIKXHB-VLIAUNLRSA-N
MW363.43 g/mol
LogP3.42
Rot. Bonds4

About [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 50938293) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
PubChem CID50938293
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1F
InChIInChI=1S/C20H26FNO4/c1-19(2)8-14-9-20(3,11-19)12-22(14)17(23)10-26-18(24)13-5-6-16(25-4)15(21)7-13/h5-7,14H,8-12H2,1-4H3/t14-,20+/m1/s1
InChIKeyICUPPFPEGIKXHB-VLIAUNLRSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-fluorobenzoate
CID 7873271
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(diethylamino)benzoate
CID 23961013
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 50904945
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25041773
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate (CID 50938293) is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1F.
What is the InChIKey of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is ICUPPFPEGIKXHB-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-19(2)8-14-9-20(3,11-19)12-22(14)17(23)10-26-18(24)13-5-6-16(25-4)15(21)7-13/h5-7,14H,8-12H2,1-4H3/t14-,20+/m1/s1.
What are the key properties of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate?
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 363.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 50938293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).