methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate

C17H21N3O3Se — CID 134953487

IUPACmethyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@]1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21N3O3Se/c1-23-16(22)11-17(9-5-8-15(17)21)10-14(12-19-20-18)24-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14?,17-/m1/s1
InChIKeyATQGDZAENORPSY-FBMWCMRBSA-N
MW394.33 g/mol
LogP2.81
Rot. Bonds8

About methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate

methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate (PubChem CID 134953487) has the molecular formula C17H21N3O3Se and a molecular weight of 394.33 g/mol. Its IUPAC name is methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate
PubChem CID134953487
Molecular FormulaC17H21N3O3Se
Molecular Weight394.33 g/mol
Exact Mass395.07
IUPAC Namemethyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@]1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O
InChIInChI=1S/C17H21N3O3Se/c1-23-16(22)11-17(9-5-8-15(17)21)10-14(12-19-20-18)24-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14?,17-/m1/s1
InChIKeyATQGDZAENORPSY-FBMWCMRBSA-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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate
CID 14963536
methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
CID 11069768
(1,7-diazido-6-phenylselanylheptan-2-yl)selanylbenzene
CID 15094075
(1-azido-3-phenylpropan-2-yl)selanylbenzene
CID 15094070
methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate
CID 155336471
methyl 2-(2-oxo-1-propylcyclohexyl)acetate
CID 18945516
methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 66191017
methyl 2-[(1S)-1-amino-2,3-dihydroinden-1-yl]acetate
CID 134496722
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
(2R)-2-(azidomethyl)-2-phenylcyclopentan-1-one
CID 102230871
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058
3-benzyl-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylic acid
CID 22557142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate (CID 134953487) is methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate is COC(=O)C[C@]1(CC(CN=[N+]=[N-])[Se]c2ccccc2)CCCC1=O.
What is the InChIKey of methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate?
The InChIKey is ATQGDZAENORPSY-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H21N3O3Se/c1-23-16(22)11-17(9-5-8-15(17)21)10-14(12-19-20-18)24-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14?,17-/m1/s1.
What are the key properties of methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate?
methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate 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 methyl 2-[(1S)-1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentyl]acetate is sourced from PubChem (CID 134953487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).