[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H23NO5 — CID 7825542

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H23NO5/c1-12(22-16(19)14-11-20-9-10-21-14)15(18)17-8-7-13-5-3-2-4-6-13/h5,11-12H,2-4,6-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXKAWONNIYBNKQZ-LBPRGKRZSA-N
MW309.36 g/mol
LogP1.81
Rot. Bonds6

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7825542) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7825542
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H23NO5/c1-12(22-16(19)14-11-20-9-10-21-14)15(18)17-8-7-13-5-3-2-4-6-13/h5,11-12H,2-4,6-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXKAWONNIYBNKQZ-LBPRGKRZSA-N
XLogP1.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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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] 5-bromofuran-2-carboxylate
CID 8014141
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(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
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912379
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7825542) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@H](OC(=O)C1=COCCO1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is XKAWONNIYBNKQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-12(22-16(19)14-11-20-9-10-21-14)15(18)17-8-7-13-5-3-2-4-6-13/h5,11-12H,2-4,6-10H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7825542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).