[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H20F3NO4 — CID 98230589

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-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)c(F)c1F
InChIInChI=1S/C19H20F3NO4/c1-9(18(25)23-14-6-5-13(20)15(21)16(14)22)27-19(26)12-7-10-3-2-4-11(8-12)17(10)24/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,25)/t9-,10+,11+/m1/s1
InChIKeyCRVJXSSBOPDHCF-VWYCJHECSA-N
MW383.37 g/mol
LogP3.37
Rot. Bonds4

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98230589) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98230589
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-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)c(F)c1F
InChIInChI=1S/C19H20F3NO4/c1-9(18(25)23-14-6-5-13(20)15(21)16(14)22)27-19(26)12-7-10-3-2-4-11(8-12)17(10)24/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,25)/t9-,10+,11+/m1/s1
InChIKeyCRVJXSSBOPDHCF-VWYCJHECSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(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-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738643
[(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
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187063
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98230589) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-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)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CRVJXSSBOPDHCF-VWYCJHECSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-9(18(25)23-14-6-5-13(20)15(21)16(14)22)27-19(26)12-7-10-3-2-4-11(8-12)17(10)24/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,25)/t9-,10+,11+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).