[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate

C25H27NO4 — CID 7211569

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H27NO4/c1-18(24(28)26-17-16-19-8-4-2-5-9-19)30-25(29)22-14-12-21(13-15-22)23(27)20-10-6-3-7-11-20/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3,(H,26,28)/t18-/m1/s1
InChIKeyMGLLLXNADOLAAU-GOSISDBHSA-N
MW405.49 g/mol
LogP4.47
Rot. Bonds8

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate (PubChem CID 7211569) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
PubChem CID7211569
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H27NO4/c1-18(24(28)26-17-16-19-8-4-2-5-9-19)30-25(29)22-14-12-21(13-15-22)23(27)20-10-6-3-7-11-20/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3,(H,26,28)/t18-/m1/s1
InChIKeyMGLLLXNADOLAAU-GOSISDBHSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418280
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4281830
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 18272072

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate (CID 7211569) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate is C[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The InChIKey is MGLLLXNADOLAAU-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18(24(28)26-17-16-19-8-4-2-5-9-19)30-25(29)22-14-12-21(13-15-22)23(27)20-10-6-3-7-11-20/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3,(H,26,28)/t18-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate has a molecular weight of 405.49 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate is sourced from PubChem (CID 7211569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).