[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C21H25FO4 — CID 9127823

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1
InChIKeyKCQMJUDCJBIGJP-MYUHQCNJSA-N
MW360.43 g/mol
LogP3.66
Rot. Bonds5

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127823) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127823
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1
InChIKeyKCQMJUDCJBIGJP-MYUHQCNJSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127823) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is C[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is KCQMJUDCJBIGJP-MYUHQCNJSA-N. The full InChI is InChI=1S/C21H25FO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 360.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).