[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate

C20H27NO3 — CID 7364710

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO3/c1-3-16-9-11-18(12-10-16)20(23)24-15(2)19(22)21-14-13-17-7-5-4-6-8-17/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyFIGHEGZEXLFXPI-HNNXBMFYSA-N
MW329.44 g/mol
LogP3.80
Rot. Bonds7

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate (PubChem CID 7364710) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
PubChem CID7364710
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO3/c1-3-16-9-11-18(12-10-16)20(23)24-15(2)19(22)21-14-13-17-7-5-4-6-8-17/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyFIGHEGZEXLFXPI-HNNXBMFYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(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] 4-(ethylsulfamoyl)benzoate
CID 7828113
[(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] pyridine-3-carboxylate
CID 9413786
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014141
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828396
[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
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate (CID 7364710) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The InChIKey is FIGHEGZEXLFXPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-16-9-11-18(12-10-16)20(23)24-15(2)19(22)21-14-13-17-7-5-4-6-8-17/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate has a molecular weight of 329.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 7364710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).