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

C19H21F2NO4 — CID 8738621

IUPAC[(2R)-1-(2,4-difluoroanilino)-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)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2NO4/c1-10(18(24)22-16-6-5-14(20)9-15(16)21)26-19(25)13-7-11-3-2-4-12(8-13)17(11)23/h5-6,9-13H,2-4,7-8H2,1H3,(H,22,24)/t10-,11-,12+,13?/m1/s1
InChIKeyWFXLUDOWCPTBFR-FKJOKYEKSA-N
MW365.38 g/mol
LogP3.23
Rot. Bonds4

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

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8738621) has the molecular formula C19H21F2NO4 and a molecular weight of 365.38 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID8738621
Molecular FormulaC19H21F2NO4
Molecular Weight365.38 g/mol
Exact Mass365.14
IUPAC Name[(2R)-1-(2,4-difluoroanilino)-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)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2NO4/c1-10(18(24)22-16-6-5-14(20)9-15(16)21)26-19(25)13-7-11-3-2-4-12(8-13)17(11)23/h5-6,9-13H,2-4,7-8H2,1H3,(H,22,24)/t10-,11-,12+,13?/m1/s1
InChIKeyWFXLUDOWCPTBFR-FKJOKYEKSA-N
XLogP3.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98230589
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738628
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738643
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738665
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 51925164
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11929622

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 8738621) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-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)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WFXLUDOWCPTBFR-FKJOKYEKSA-N. The full InChI is InChI=1S/C19H21F2NO4/c1-10(18(24)22-16-6-5-14(20)9-15(16)21)26-19(25)13-7-11-3-2-4-12(8-13)17(11)23/h5-6,9-13H,2-4,7-8H2,1H3,(H,22,24)/t10-,11-,12+,13?/m1/s1.
What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8738621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).