[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C22H28O5 — CID 7471448

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H28O5/c1-3-26-18-6-4-17(5-7-18)19(23)14(2)27-20(24)21-9-15-8-16(10-21)12-22(25,11-15)13-21/h4-7,14-16,25H,3,8-13H2,1-2H3/t14-,15-,16+,21?,22?/m0/s1
InChIKeyKTUNXNJBUPAVNG-UFOWKFPKSA-N
MW372.46 g/mol
LogP3.53
Rot. Bonds6

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7471448) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7471448
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H28O5/c1-3-26-18-6-4-17(5-7-18)19(23)14(2)27-20(24)21-9-15-8-16(10-21)12-22(25,11-15)13-21/h4-7,14-16,25H,3,8-13H2,1-2H3/t14-,15-,16+,21?,22?/m0/s1
InChIKeyKTUNXNJBUPAVNG-UFOWKFPKSA-N
XLogP3.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127746
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 124839053
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7471448) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is CCOc1ccc(C(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is KTUNXNJBUPAVNG-UFOWKFPKSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-26-18-6-4-17(5-7-18)19(23)14(2)27-20(24)21-9-15-8-16(10-21)12-22(25,11-15)13-21/h4-7,14-16,25H,3,8-13H2,1-2H3/t14-,15-,16+,21?,22?/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7471448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).