[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate

C16H17F2NO5 — CID 2577705

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H17F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20)
InChIKeyUARYPTYOVABZMB-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.07
Rot. Bonds4

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2577705) has the molecular formula C16H17F2NO5 and a molecular weight of 341.31 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2577705
Molecular FormulaC16H17F2NO5
Molecular Weight341.31 g/mol
Exact Mass341.11
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H17F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20)
InChIKeyUARYPTYOVABZMB-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 9487753
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2467068
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23307153
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556581
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8610417
(3R)-1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9304613
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate (CID 2577705) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is UARYPTYOVABZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 341.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2577705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).