tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate

C15H18N2O3 — CID 9074646

IUPACtert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
SMILESC#CCOc1ccccc1/C=N\NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h1,6-9,11H,10H2,2-4H3,(H,17,18)/b16-11-
InChIKeyDBFFOONWPUWAIK-WJDWOHSUSA-N
MW274.32 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate

tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate (PubChem CID 9074646) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
PubChem CID9074646
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
SMILESC#CCOc1ccccc1/C=N\NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h1,6-9,11H,10H2,2-4H3,(H,17,18)/b16-11-
InChIKeyDBFFOONWPUWAIK-WJDWOHSUSA-N
XLogP2.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate (CID 9074646) is tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate is C#CCOc1ccccc1/C=N\NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate?
The InChIKey is DBFFOONWPUWAIK-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h1,6-9,11H,10H2,2-4H3,(H,17,18)/b16-11-.
What are the key properties of tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate has a molecular weight of 274.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 9074646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).