ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate

C9H17N3O3 — CID 54150879

IUPACethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(N)=NO)CC1
InChIInChI=1S/C9H17N3O3/c1-2-15-9(13)12-5-3-7(4-6-12)8(10)11-14/h7,14H,2-6H2,1H3,(H2,10,11)
InChIKeyOHQOZQABIKTEFW-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.60
Rot. Bonds2

About ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate

ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate (PubChem CID 54150879) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
PubChem CID54150879
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Nameethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(N)=NO)CC1
InChIInChI=1S/C9H17N3O3/c1-2-15-9(13)12-5-3-7(4-6-12)8(10)11-14/h7,14H,2-6H2,1H3,(H2,10,11)
InChIKeyOHQOZQABIKTEFW-UHFFFAOYSA-N
XLogP0.60
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.60
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 4-carbamimidoylpiperidine-1-carboxylate
CID 44828660
(S)-3-(N-Hydroxycarbamimidoyl)-piperidine-1-carboxylic Acid tert-butyl Ester
CID 52193652
1-Boc-3-(N-Hydroxycarbamimidoyl)piperidine
CID 53395131
tert-butyl 4-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
CID 140228609
2-methylpropyl 4-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
CID 172916452
tert-butyl (3S)-3-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
CID 87317596
1-piperidinecarboxylic acid, 3-[(E)-amino(hydroxyimino)methyl]-, 1,1-dimethylethyl ester
CID 22343106
[Amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylidene]azanium
CID 51387273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate (CID 54150879) is ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C(N)=NO)CC1.
What is the InChIKey of ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate?
The InChIKey is OHQOZQABIKTEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-2-15-9(13)12-5-3-7(4-6-12)8(10)11-14/h7,14H,2-6H2,1H3,(H2,10,11).
What are the key properties of ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate?
ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 54150879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).