[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate

C22H28O3 — CID 7873769

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28O3/c1-3-15-4-6-19(7-5-15)20(23)14(2)25-21(24)22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,14,16-18H,3,8-13H2,1-2H3/t14-,16?,17?,18?,22?/m1/s1
InChIKeyDRVZVPSCJYPFRE-YMXMSLLWSA-N
MW340.46 g/mol
LogP4.58
Rot. Bonds5

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 7873769) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID7873769
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28O3/c1-3-15-4-6-19(7-5-15)20(23)14(2)25-21(24)22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,14,16-18H,3,8-13H2,1-2H3/t14-,16?,17?,18?,22?/m1/s1
InChIKeyDRVZVPSCJYPFRE-YMXMSLLWSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
2-cyclobutyloxy-1-(4-ethylphenyl)propan-1-one
CID 62142171
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695507
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 7873769) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate is CCc1ccc(C(=O)[C@@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is DRVZVPSCJYPFRE-YMXMSLLWSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-15-4-6-19(7-5-15)20(23)14(2)25-21(24)22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,14,16-18H,3,8-13H2,1-2H3/t14-,16?,17?,18?,22?/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7873769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).