methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C16H21FN2O2 — CID 133123717

IUPACmethyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H21FN2O2/c1-21-16(20)19-10-13-4-7-15(19)11-18(9-13)8-12-2-5-14(17)6-3-12/h2-3,5-6,13,15H,4,7-11H2,1H3/t13-,15+/m1/s1
InChIKeySXTIHIYTFVJHGO-HIFRSBDPSA-N
MW292.35 g/mol
LogP2.49
Rot. Bonds2

About methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 133123717) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID133123717
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Namemethyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H21FN2O2/c1-21-16(20)19-10-13-4-7-15(19)11-18(9-13)8-12-2-5-14(17)6-3-12/h2-3,5-6,13,15H,4,7-11H2,1H3/t13-,15+/m1/s1
InChIKeySXTIHIYTFVJHGO-HIFRSBDPSA-N
XLogP2.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-1-[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133121454
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
CID 72852202
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 72842216
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
CID 72883513
5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72908243
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72872581
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72894396
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72889602

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 133123717) is methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is COC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is SXTIHIYTFVJHGO-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-21-16(20)19-10-13-4-7-15(19)11-18(9-13)8-12-2-5-14(17)6-3-12/h2-3,5-6,13,15H,4,7-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 133123717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).