tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate

C17H24N2O3 — CID 87185197

IUPACtert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=NOCc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyAJUIXOIOUHUHND-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate

tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate (PubChem CID 87185197) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate
PubChem CID87185197
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=NOCc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyAJUIXOIOUHUHND-UHFFFAOYSA-N
XLogP3.59
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate (CID 87185197) is tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=NOCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate?
The InChIKey is AJUIXOIOUHUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate?
tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenylmethoxyiminopiperidine-1-carboxylate is sourced from PubChem (CID 87185197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).