tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate

C17H24N4O3 — CID 11142156

IUPACtert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate
SMILESCCC/C=C/C(O)c1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C17H24N4O3/c1-5-6-7-11-14(22)12-9-8-10-13-15(12)21(20-18-13)19-16(23)24-17(2,3)4/h7-11,14,22H,5-6H2,1-4H3,(H,19,23)/b11-7+
InChIKeyFZTBCAGDBBBWOW-YRNVUSSQSA-N
MW332.40 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate

tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate (PubChem CID 11142156) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate
PubChem CID11142156
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nametert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate
SMILESCCC/C=C/C(O)c1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C17H24N4O3/c1-5-6-7-11-14(22)12-9-8-10-13-15(12)21(20-18-13)19-16(23)24-17(2,3)4/h7-11,14,22H,5-6H2,1-4H3,(H,19,23)/b11-7+
InChIKeyFZTBCAGDBBBWOW-YRNVUSSQSA-N
XLogP3.30
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate (CID 11142156) is tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate is CCC/C=C/C(O)c1cccc2nnn(NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate?
The InChIKey is FZTBCAGDBBBWOW-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-5-6-7-11-14(22)12-9-8-10-13-15(12)21(20-18-13)19-16(23)24-17(2,3)4/h7-11,14,22H,5-6H2,1-4H3,(H,19,23)/b11-7+.
What are the key properties of tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate?
tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(E)-1-hydroxyhex-2-enyl]benzotriazol-1-yl]carbamate is sourced from PubChem (CID 11142156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).