methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate

C17H17N3O4 — CID 139198363

IUPACmethyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate
SMILESC=C1C[C@](Cc2cn(Cc3ccccc3)nn2)(C(=O)OC)C(=O)O1
InChIInChI=1S/C17H17N3O4/c1-12-8-17(15(21)23-2,16(22)24-12)9-14-11-20(19-18-14)10-13-6-4-3-5-7-13/h3-7,11H,1,8-10H2,2H3/t17-/m0/s1
InChIKeyRULUSYNTLNYARA-KRWDZBQOSA-N
MW327.34 g/mol
LogP1.49
Rot. Bonds5

About methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate

methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate (PubChem CID 139198363) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate
PubChem CID139198363
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate
SMILESC=C1C[C@](Cc2cn(Cc3ccccc3)nn2)(C(=O)OC)C(=O)O1
InChIInChI=1S/C17H17N3O4/c1-12-8-17(15(21)23-2,16(22)24-12)9-14-11-20(19-18-14)10-13-6-4-3-5-7-13/h3-7,11H,1,8-10H2,2H3/t17-/m0/s1
InChIKeyRULUSYNTLNYARA-KRWDZBQOSA-N
XLogP1.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate (CID 139198363) is methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate is C=C1C[C@](Cc2cn(Cc3ccccc3)nn2)(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The InChIKey is RULUSYNTLNYARA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-8-17(15(21)23-2,16(22)24-12)9-14-11-20(19-18-14)10-13-6-4-3-5-7-13/h3-7,11H,1,8-10H2,2H3/t17-/m0/s1.
What are the key properties of methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate?
methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1-benzyltriazol-4-yl)methyl]-5-methylidene-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 139198363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).