[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C19H21NO5 — CID 24531539

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESC#CCNC(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H21NO5/c1-2-9-20-17(21)13-25-18(22)19(7-3-4-8-19)14-5-6-15-16(12-14)24-11-10-23-15/h1,5-6,12H,3-4,7-11,13H2,(H,20,21)
InChIKeyBWNVYJCKINZCCG-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.56
Rot. Bonds5

About [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 24531539) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID24531539
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESC#CCNC(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H21NO5/c1-2-9-20-17(21)13-25-18(22)19(7-3-4-8-19)14-5-6-15-16(12-14)24-11-10-23-15/h1,5-6,12H,3-4,7-11,13H2,(H,20,21)
InChIKeyBWNVYJCKINZCCG-UHFFFAOYSA-N
XLogP1.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531484
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989522
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531540
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531461
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531475
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642302
(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 55480019
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989650
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649115

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 24531539) is [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is C#CCNC(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is BWNVYJCKINZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-9-20-17(21)13-25-18(22)19(7-3-4-8-19)14-5-6-15-16(12-14)24-11-10-23-15/h1,5-6,12H,3-4,7-11,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 24531539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).