[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate

C18H15ClN4O2 — CID 11233552

IUPAC[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate
SMILESC[C@]1(n2cnc3c(Cl)ncnc32)C=C[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H15ClN4O2/c1-18(23-11-22-14-15(19)20-10-21-16(14)23)8-7-13(9-18)25-17(24)12-5-3-2-4-6-12/h2-8,10-11,13H,9H2,1H3/t13-,18+/m1/s1
InChIKeyOJFLIUBKRMRRAC-ACJLOTCBSA-N
MW354.80 g/mol
LogP3.38
Rot. Bonds3

About [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate

[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate (PubChem CID 11233552) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate
PubChem CID11233552
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate
SMILESC[C@]1(n2cnc3c(Cl)ncnc32)C=C[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H15ClN4O2/c1-18(23-11-22-14-15(19)20-10-21-16(14)23)8-7-13(9-18)25-17(24)12-5-3-2-4-6-12/h2-8,10-11,13H,9H2,1H3/t13-,18+/m1/s1
InChIKeyOJFLIUBKRMRRAC-ACJLOTCBSA-N
XLogP3.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6R)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)spiro[3.4]octan-3-yl] benzoate
CID 174023996
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 167641362
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
CID 88580409
CID 88580409
[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
CID 87156595
(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 11416097

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate?
The IUPAC name of [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate (CID 11233552) is [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate.
What is the SMILES notation for [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate?
The canonical SMILES for [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate is C[C@]1(n2cnc3c(Cl)ncnc32)C=C[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate?
The InChIKey is OJFLIUBKRMRRAC-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-18(23-11-22-14-15(19)20-10-21-16(14)23)8-7-13(9-18)25-17(24)12-5-3-2-4-6-12/h2-8,10-11,13H,9H2,1H3/t13-,18+/m1/s1.
What are the key properties of [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate?
[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate has a molecular weight of 354.80 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate is sourced from PubChem (CID 11233552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).