[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

C22H23ClFNO5 — CID 41039133

IUPAC[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO5/c23-9-7-16(20(27)12-3-5-15(24)6-4-12)30-17(26)8-10-25-21(28)18-13-1-2-14(11-13)19(18)22(25)29/h3-6,13-14,16,18-19H,1-2,7-11H2/t13-,14+,16-,18+,19+/m1/s1
InChIKeyWNUICOLQRVMPRT-KZYWPTACSA-N
MW435.88 g/mol
LogP2.97
Rot. Bonds8

About [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 41039133) has the molecular formula C22H23ClFNO5 and a molecular weight of 435.88 g/mol. Its IUPAC name is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID41039133
Molecular FormulaC22H23ClFNO5
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO5/c23-9-7-16(20(27)12-3-5-15(24)6-4-12)30-17(26)8-10-25-21(28)18-13-1-2-14(11-13)19(18)22(25)29/h3-6,13-14,16,18-19H,1-2,7-11H2/t13-,14+,16-,18+,19+/m1/s1
InChIKeyWNUICOLQRVMPRT-KZYWPTACSA-N
XLogP2.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 41039133) is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is O=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is WNUICOLQRVMPRT-KZYWPTACSA-N. The full InChI is InChI=1S/C22H23ClFNO5/c23-9-7-16(20(27)12-3-5-15(24)6-4-12)30-17(26)8-10-25-21(28)18-13-1-2-14(11-13)19(18)22(25)29/h3-6,13-14,16,18-19H,1-2,7-11H2/t13-,14+,16-,18+,19+/m1/s1.
What are the key properties of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 435.88 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 41039133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).