[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C27H26N4O5 — CID 14581970

IUPAC[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3nc4cccc(N)c4n3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O5/c1-16-6-10-18(11-7-16)26(32)34-15-23-22(36-27(33)19-12-8-17(2)9-13-19)14-24(35-23)31-29-21-5-3-4-20(28)25(21)30-31/h3-13,22-24H,14-15,28H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyYYUMMSLRCOLKQE-RBZQAINGSA-N
MW486.53 g/mol
LogP4.00
Rot. Bonds6

About [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 14581970) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID14581970
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3nc4cccc(N)c4n3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O5/c1-16-6-10-18(11-7-16)26(32)34-15-23-22(36-27(33)19-12-8-17(2)9-13-19)14-24(35-23)31-29-21-5-3-4-20(28)25(21)30-31/h3-13,22-24H,14-15,28H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyYYUMMSLRCOLKQE-RBZQAINGSA-N
XLogP4.00
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 153394971
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 15612836
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274170
[(2R,3S,5R)-5-(4-amino-2-oxo-5-pyridin-4-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274206
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 14581970) is [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3nc4cccc(N)c4n3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is YYUMMSLRCOLKQE-RBZQAINGSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-6-10-18(11-7-16)26(32)34-15-23-22(36-27(33)19-12-8-17(2)9-13-19)14-24(35-23)31-29-21-5-3-4-20(28)25(21)30-31/h3-13,22-24H,14-15,28H2,1-2H3/t22-,23+,24+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 486.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-aminobenzotriazol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 14581970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).