[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate

C25H27NO4 — CID 11936231

IUPAC[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-2-16-8-12-20(13-9-16)26-21(27)15-30-25(29)23-19-11-10-18(14-19)22(23)24(28)17-6-4-3-5-7-17/h3-9,12-13,18-19,22-23H,2,10-11,14-15H2,1H3,(H,26,27)/t18-,19+,22-,23-/m0/s1
InChIKeyQOUAHMZGNJUMJE-YDLSIGKMSA-N
MW405.49 g/mol
LogP4.28
Rot. Bonds7

About [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate

[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11936231) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11936231
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-2-16-8-12-20(13-9-16)26-21(27)15-30-25(29)23-19-11-10-18(14-19)22(23)24(28)17-6-4-3-5-7-17/h3-9,12-13,18-19,22-23H,2,10-11,14-15H2,1H3,(H,26,27)/t18-,19+,22-,23-/m0/s1
InChIKeyQOUAHMZGNJUMJE-YDLSIGKMSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (1R,2R,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
CID 11936228
[2-(4-ethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836753
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-(4-ethylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874962
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8524003
N-(4-ethylphenyl)benzamide
CID 774063
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 23825338
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854675
2-(4-anilinophenoxy)-N-(4-ethylphenyl)acetamide
CID 2559894
2-(4-ethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958186

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate (CID 11936231) is [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate is CCc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QOUAHMZGNJUMJE-YDLSIGKMSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-16-8-12-20(13-9-16)26-21(27)15-30-25(29)23-19-11-10-18(14-19)22(23)24(28)17-6-4-3-5-7-17/h3-9,12-13,18-19,22-23H,2,10-11,14-15H2,1H3,(H,26,27)/t18-,19+,22-,23-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate?
[2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] (1R,2S,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11936231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).