tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate

C11H21N3O3 — CID 44828659

IUPACtert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C(N)=N/O)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-6-4-5-8(7-14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13)
InChIKeyKCVBHZWEPHUWBW-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate

tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate (PubChem CID 44828659) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
PubChem CID44828659
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/C(N)=N/O)C1
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-6-4-5-8(7-14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13)
InChIKeyKCVBHZWEPHUWBW-UHFFFAOYSA-N
XLogP1.38
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate (CID 44828659) is tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(/C(N)=N/O)C1.
What is the InChIKey of tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The InChIKey is KCVBHZWEPHUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-6-4-5-8(7-14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 44828659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).