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

C24H32O4 — CID 7470451

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H32O4/c1-15(20(25)18-5-7-19(8-6-18)22(2,3)4)28-21(26)23-10-16-9-17(11-23)13-24(27,12-16)14-23/h5-8,15-17,27H,9-14H2,1-4H3/t15-,16-,17+,23?,24?/m0/s1
InChIKeyCTOQDZWPZHWMPF-AFDASPQZSA-N
MW384.52 g/mol
LogP4.43
Rot. Bonds4

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

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7470451) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7470451
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H32O4/c1-15(20(25)18-5-7-19(8-6-18)22(2,3)4)28-21(26)23-10-16-9-17(11-23)13-24(27,12-16)14-23/h5-8,15-17,27H,9-14H2,1-4H3/t15-,16-,17+,23?,24?/m0/s1
InChIKeyCTOQDZWPZHWMPF-AFDASPQZSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127746
[(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
[(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
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 18091698

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7470451) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is CTOQDZWPZHWMPF-AFDASPQZSA-N. The full InChI is InChI=1S/C24H32O4/c1-15(20(25)18-5-7-19(8-6-18)22(2,3)4)28-21(26)23-10-16-9-17(11-23)13-24(27,12-16)14-23/h5-8,15-17,27H,9-14H2,1-4H3/t15-,16-,17+,23?,24?/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).