butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate

C14H16Cl3N5O4 — CID 70625701

IUPACbutyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCCCCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)n1cnc2ncncc21
InChIInChI=1S/C14H16Cl3N5O4/c1-2-3-4-25-12(23)11(21-13(24)26-6-14(15,16)17)22-8-20-10-9(22)5-18-7-19-10/h5,7-8,11H,2-4,6H2,1H3,(H,21,24)
InChIKeyUOLFSVUSPFSXLI-UHFFFAOYSA-N
MW424.67 g/mol
LogP2.76
Rot. Bonds7

About butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate

butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate (PubChem CID 70625701) has the molecular formula C14H16Cl3N5O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate.

Molecular Properties

Compound Namebutyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
PubChem CID70625701
Molecular FormulaC14H16Cl3N5O4
Molecular Weight424.67 g/mol
Exact Mass423.03
IUPAC Namebutyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCCCCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)n1cnc2ncncc21
InChIInChI=1S/C14H16Cl3N5O4/c1-2-3-4-25-12(23)11(21-13(24)26-6-14(15,16)17)22-8-20-10-9(22)5-18-7-19-10/h5,7-8,11H,2-4,6H2,1H3,(H,21,24)
InChIKeyUOLFSVUSPFSXLI-UHFFFAOYSA-N
XLogP2.76
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate
CID 86245271
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
7-butylpurine
CID 54540846
2,2,2-trichloroethyl N-pyrazin-2-ylcarbamate
CID 68777403
7-propylsulfonylpurine
CID 139270307
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
CID 102299157
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
5-purin-7-ylpentan-2-one
CID 167611303
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
butyl N-(1-aminoethyl)carbamate
CID 87930052

Frequently Asked Questions

What is the IUPAC name of butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The IUPAC name of butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate (CID 70625701) is butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate.
What is the SMILES notation for butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The canonical SMILES for butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate is CCCCOC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)n1cnc2ncncc21.
What is the InChIKey of butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The InChIKey is UOLFSVUSPFSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N5O4/c1-2-3-4-25-12(23)11(21-13(24)26-6-14(15,16)17)22-8-20-10-9(22)5-18-7-19-10/h5,7-8,11H,2-4,6H2,1H3,(H,21,24).
What are the key properties of butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate?
butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate has a molecular weight of 424.67 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate is sourced from PubChem (CID 70625701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).