(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate

C19H19N5O4 — CID 118358107

IUPAC(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)c1ccn(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19N5O4/c1-19(2,12-21-22-20)28-18(27)13-7-8-23(11-13)9-10-24-16(25)14-5-3-4-6-15(14)17(24)26/h3-8,11H,9-10,12H2,1-2H3
InChIKeyLVACALGTQMYIKB-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.03
Rot. Bonds7

About (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate

(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate (PubChem CID 118358107) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Name(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate
PubChem CID118358107
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)c1ccn(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19N5O4/c1-19(2,12-21-22-20)28-18(27)13-7-8-23(11-13)9-10-24-16(25)14-5-3-4-6-15(14)17(24)26/h3-8,11H,9-10,12H2,1-2H3
InChIKeyLVACALGTQMYIKB-UHFFFAOYSA-N
XLogP3.03
TPSA117.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate?
The IUPAC name of (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate (CID 118358107) is (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate is CC(C)(CN=[N+]=[N-])OC(=O)c1ccn(CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate?
The InChIKey is LVACALGTQMYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-19(2,12-21-22-20)28-18(27)13-7-8-23(11-13)9-10-24-16(25)14-5-3-4-6-15(14)17(24)26/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate?
(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 118358107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).