methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate

C18H21NO7 — CID 7861574

IUPACmethyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H21NO7/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-25-18(22)15-10-24-13-4-2-3-5-14(13)26-15/h2-5,12,15H,6-11H2,1H3/t15-/m0/s1
InChIKeyXBZLLHZBDJNVII-HNNXBMFYSA-N
MW363.37 g/mol
LogP0.78
Rot. Bonds4

About methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 7861574) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID7861574
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namemethyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H21NO7/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-25-18(22)15-10-24-13-4-2-3-5-14(13)26-15/h2-5,12,15H,6-11H2,1H3/t15-/m0/s1
InChIKeyXBZLLHZBDJNVII-HNNXBMFYSA-N
XLogP0.78
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862160
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5008753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2487738
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2122942
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407277

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate (CID 7861574) is methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is XBZLLHZBDJNVII-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-25-18(22)15-10-24-13-4-2-3-5-14(13)26-15/h2-5,12,15H,6-11H2,1H3/t15-/m0/s1.
What are the key properties of methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7861574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).