tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate

C11H21N3O3 — CID 51984127

IUPACtert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1/C(N)=N\O
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-7-5-4-6-8(14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13)/t8-/m0/s1
InChIKeyXZCPIKZHYXKFQO-QMMMGPOBSA-N
MW243.31 g/mol
LogP1.52
Rot. Bonds1

About tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate (PubChem CID 51984127) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
PubChem CID51984127
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1/C(N)=N\O
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-7-5-4-6-8(14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13)/t8-/m0/s1
InChIKeyXZCPIKZHYXKFQO-QMMMGPOBSA-N
XLogP1.52
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 ≤ 51.52
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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Related Compounds

1-tert-Butyloxycarbonyl-4-(N-Hydroxycarbamimidoyl)piperidine
CID 21937254
tert-butyl 3-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 44828659
tert-butyl 3-((N'-hydroxycarbamimidoyl)methyl)piperidine-1-carboxylate
CID 50986437
tert-butyl 4-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
CID 54579874
tert-butyl 2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 57368934
(Z)-tert-butyl 4-(2-amino-2-(hydroxyimino)ethyl)piperazine-1-carboxylate
CID 44116819
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate
CID 51571209
tert-butyl 2-((Z)-N'-hydroxycarbamimidoyl)azetidine-1-carboxylate
CID 132398982
tert-butyl 4-[(3E)-3-amino-3-(hydroxyimino)propyl]piperazine-1-carboxylate
CID 33679618
tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 23625837
(S)-3-(N-Hydroxycarbamimidoyl)-piperidine-1-carboxylic Acid tert-butyl Ester
CID 52193652
1-Boc-3-(N-Hydroxycarbamimidoyl)piperidine
CID 53395131

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate (CID 51984127) is tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1/C(N)=N\O.
What is the InChIKey of tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
The InChIKey is XZCPIKZHYXKFQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)14-7-5-4-6-8(14)9(12)13-16/h8,16H,4-7H2,1-3H3,(H2,12,13)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51984127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).