[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate

C21H19N3O3 — CID 118987455

IUPAC[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate
SMILESO=C(O[C@H]1CC[C@]2(CO2)c2c1nnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(16-9-5-2-6-10-16)27-17-11-12-21(14-26-21)19-18(17)22-23-24(19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-,21-/m0/s1
InChIKeySJGHBLZMRRMDNN-UWJYYQICSA-N
MW361.40 g/mol
LogP3.24
Rot. Bonds4

About [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate

[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate (PubChem CID 118987455) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate
PubChem CID118987455
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate
SMILESO=C(O[C@H]1CC[C@]2(CO2)c2c1nnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O3/c25-20(16-9-5-2-6-10-16)27-17-11-12-21(14-26-21)19-18(17)22-23-24(19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-,21-/m0/s1
InChIKeySJGHBLZMRRMDNN-UWJYYQICSA-N
XLogP3.24
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate?
The IUPAC name of [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate (CID 118987455) is [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate.
What is the SMILES notation for [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate?
The canonical SMILES for [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate is O=C(O[C@H]1CC[C@]2(CO2)c2c1nnn2Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate?
The InChIKey is SJGHBLZMRRMDNN-UWJYYQICSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(16-9-5-2-6-10-16)27-17-11-12-21(14-26-21)19-18(17)22-23-24(19)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-,21-/m0/s1.
What are the key properties of [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate?
[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate is sourced from PubChem (CID 118987455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).