[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C22H22FNO5 — CID 2082732

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22FNO5/c23-17-6-2-1-5-16(17)22(9-3-4-10-22)21(26)29-14-20(25)24-15-7-8-18-19(13-15)28-12-11-27-18/h1-2,5-8,13H,3-4,9-12,14H2,(H,24,25)
InChIKeyYQBOQFBCZOONEA-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.59
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2082732) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2082732
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22FNO5/c23-17-6-2-1-5-16(17)22(9-3-4-10-22)21(26)29-14-20(25)24-15-7-8-18-19(13-15)28-12-11-27-18/h1-2,5-8,13H,3-4,9-12,14H2,(H,24,25)
InChIKeyYQBOQFBCZOONEA-UHFFFAOYSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2082732) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is YQBOQFBCZOONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c23-17-6-2-1-5-16(17)22(9-3-4-10-22)21(26)29-14-20(25)24-15-7-8-18-19(13-15)28-12-11-27-18/h1-2,5-8,13H,3-4,9-12,14H2,(H,24,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2082732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).