[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H21NO5 — CID 2431152

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)NC1CCCCC1
InChIInChI=1S/C17H21NO5/c19-16(18-12-6-2-1-3-7-12)11-22-17(20)15-10-21-13-8-4-5-9-14(13)23-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,18,19)/t15-/m1/s1
InChIKeyQSDPULSOUKCTFW-OAHLLOKOSA-N
MW319.36 g/mol
LogP1.82
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2431152) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2431152
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)NC1CCCCC1
InChIInChI=1S/C17H21NO5/c19-16(18-12-6-2-1-3-7-12)11-22-17(20)15-10-21-13-8-4-5-9-14(13)23-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,18,19)/t15-/m1/s1
InChIKeyQSDPULSOUKCTFW-OAHLLOKOSA-N
XLogP1.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 11941029
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406845

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2431152) is [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccccc2O1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QSDPULSOUKCTFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16(18-12-6-2-1-3-7-12)11-22-17(20)15-10-21-13-8-4-5-9-14(13)23-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,18,19)/t15-/m1/s1.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2431152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).