[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H24FNO4 — CID 8738643

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4/c1-12(19(24)22-11-13-5-7-17(21)8-6-13)26-20(25)16-9-14-3-2-4-15(10-16)18(14)23/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,24)/t12-,14-,15+,16?/m1/s1
InChIKeyCASMNNMFIPMMAE-SLHHOWHOSA-N
MW361.41 g/mol
LogP2.77
Rot. Bonds5

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8738643) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID8738643
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4/c1-12(19(24)22-11-13-5-7-17(21)8-6-13)26-20(25)16-9-14-3-2-4-15(10-16)18(14)23/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,24)/t12-,14-,15+,16?/m1/s1
InChIKeyCASMNNMFIPMMAE-SLHHOWHOSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953350
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 7958995
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
N-[[4-(methoxymethyl)phenyl]methyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46481351
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695886
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738660
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187063
methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
CID 18084141
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 8738643) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CASMNNMFIPMMAE-SLHHOWHOSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-12(19(24)22-11-13-5-7-17(21)8-6-13)26-20(25)16-9-14-3-2-4-15(10-16)18(14)23/h5-8,12,14-16H,2-4,9-11H2,1H3,(H,22,24)/t12-,14-,15+,16?/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).