tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate

C17H31N3O3 — CID 58786427

IUPACtert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(/C=N/O)C2CCCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-11-9-19(10-12-20)15(13-18-22)14-7-5-4-6-8-14/h13-15,22H,4-12H2,1-3H3/b18-13+
InChIKeyAIEMKNXIKDTQAA-QGOAFFKASA-N
MW325.45 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate

tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate (PubChem CID 58786427) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate
PubChem CID58786427
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(/C=N/O)C2CCCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-11-9-19(10-12-20)15(13-18-22)14-7-5-4-6-8-14/h13-15,22H,4-12H2,1-3H3/b18-13+
InChIKeyAIEMKNXIKDTQAA-QGOAFFKASA-N
XLogP2.95
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
CID 58786584
2-cyclohexyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 58786485
tert-butyl 4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazine-1-carboxylate
CID 58780655
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(2-acetamido-2-cyclohexylacetyl)piperazine-1-carboxylate
CID 145446627
tert-butyl 4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
CID 58780616
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate (CID 58786427) is tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(/C=N/O)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The InChIKey is AIEMKNXIKDTQAA-QGOAFFKASA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-11-9-19(10-12-20)15(13-18-22)14-7-5-4-6-8-14/h13-15,22H,4-12H2,1-3H3/b18-13+.
What are the key properties of tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate?
tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).