benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate

C17H19N5O4 — CID 2755987

IUPACbenzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C17H19N5O4/c1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22/h5-10H,1-4H3,(H,18,24)
InChIKeyUMOAGHPTFVVSHR-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.39
Rot. Bonds3

About benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate

benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate (PubChem CID 2755987) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
PubChem CID2755987
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namebenzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C17H19N5O4/c1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22/h5-10H,1-4H3,(H,18,24)
InChIKeyUMOAGHPTFVVSHR-UHFFFAOYSA-N
XLogP2.39
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate (CID 2755987) is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The InChIKey is UMOAGHPTFVVSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22/h5-10H,1-4H3,(H,18,24).
What are the key properties of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate is sourced from PubChem (CID 2755987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).