tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide

C32H54N6O8 — CID 159134914

IUPACtert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C3CC3)no2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.NC(=NO)C1CC1
InChIInChI=1S/C15H23N3O3.C13H23NO4.C4H8N2O/c1-15(2,3)20-14(19)18-8-6-11(7-9-18)13-16-12(17-21-13)10-4-5-10;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;5-4(6-7)3-1-2-3/h10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;3,7H,1-2H2,(H2,5,6)
InChIKeyKHJFIHYJDAKNCG-UHFFFAOYSA-N
MW650.82 g/mol
LogP5.40
Rot. Bonds5

About tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide

tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide (PubChem CID 159134914) has the molecular formula C32H54N6O8 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide.

Molecular Properties

Compound Nametert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide
PubChem CID159134914
Molecular FormulaC32H54N6O8
Molecular Weight650.82 g/mol
Exact Mass650.40
IUPAC Nametert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C3CC3)no2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.NC(=NO)C1CC1
InChIInChI=1S/C15H23N3O3.C13H23NO4.C4H8N2O/c1-15(2,3)20-14(19)18-8-6-11(7-9-18)13-16-12(17-21-13)10-4-5-10;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;5-4(6-7)3-1-2-3/h10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;3,7H,1-2H2,(H2,5,6)
InChIKeyKHJFIHYJDAKNCG-UHFFFAOYSA-N
XLogP5.40
TPSA182.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide?
The IUPAC name of tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide (CID 159134914) is tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide.
What is the SMILES notation for tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide?
The canonical SMILES for tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide is CC(C)(C)OC(=O)N1CCC(c2nc(C3CC3)no2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.NC(=NO)C1CC1.
What is the InChIKey of tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide?
The InChIKey is KHJFIHYJDAKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C13H23NO4.C4H8N2O/c1-15(2,3)20-14(19)18-8-6-11(7-9-18)13-16-12(17-21-13)10-4-5-10;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;5-4(6-7)3-1-2-3/h10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;3,7H,1-2H2,(H2,5,6).
What are the key properties of tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide?
tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide has a molecular weight of 650.82 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide is sourced from PubChem (CID 159134914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).