ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate

C17H21N3O3Se — CID 14963536

IUPACethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21N3O3Se/c1-2-23-16(22)17(10-6-9-15(17)21)11-14(12-19-20-18)24-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyPBMGDXVWSAOCAL-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.81
Rot. Bonds8

About ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 14963536) has the molecular formula C17H21N3O3Se and a molecular weight of 394.33 g/mol. Its IUPAC name is ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate
PubChem CID14963536
Molecular FormulaC17H21N3O3Se
Molecular Weight394.33 g/mol
Exact Mass395.07
IUPAC Nameethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21N3O3Se/c1-2-23-16(22)17(10-6-9-15(17)21)11-14(12-19-20-18)24-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyPBMGDXVWSAOCAL-UHFFFAOYSA-N
XLogP2.81
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate
CID 134953487
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
CID 10804320
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
ethyl 2-oxo-1-(2-oxo-2-pyridin-4-ylethyl)cyclopentane-1-carboxylate
CID 23631348

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate (CID 14963536) is ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is PBMGDXVWSAOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3Se/c1-2-23-16(22)17(10-6-9-15(17)21)11-14(12-19-20-18)24-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 394.33 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14963536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).