tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate

C8H17N5O3 — CID 141117590

IUPACtert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(N)=N/C(N)=N/O
InChIInChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-4-5(9)12-6(10)13-15/h15H,4H2,1-3H3,(H,11,14)(H4,9,10,12,13)
InChIKeyWZTABHSCRCMCDF-UHFFFAOYSA-N
MW231.26 g/mol
LogP-0.43
Rot. Bonds2

About tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate

tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate (PubChem CID 141117590) has the molecular formula C8H17N5O3 and a molecular weight of 231.26 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate
PubChem CID141117590
Molecular FormulaC8H17N5O3
Molecular Weight231.26 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(N)=N/C(N)=N/O
InChIInChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-4-5(9)12-6(10)13-15/h15H,4H2,1-3H3,(H,11,14)(H4,9,10,12,13)
InChIKeyWZTABHSCRCMCDF-UHFFFAOYSA-N
XLogP-0.43
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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

tert-butyl N-((N'-hydroxycarbamimidoyl)methyl)carbamate
CID 21061511
tert-butyl N-[2-(N'-hydroxycarbamimidoyl)ethyl]carbamate
CID 56760824
tert-butyl N-[(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
2,2-Dimethyl-10-imino-3-oxa-5,8,11,14-tetraazatetradecane-4,7,13-trione
CID 533649
tert-butyl N-(2-carbamimidamidoethyl)carbamate
CID 12715882
tert-butyl [(2E)-2-amino-2-(hydroxyimino)ethyl]carbamate
CID 45091843
tert-butyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 45091956
[1-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]azanium
CID 51723330
tert-butyl N-{2-[(E)-N'-hydroxycarbamimidoyl]ethyl}carbamate
CID 54592521
Carbamic acid, [1-[(hydroxyamino)iminomethyl]propyl]-, 1,1-dimethylethyl ester
CID 54857220
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)ethyl]carbamate
CID 61324783
tert-butyl N-[(N'-hydroxycarbamimidoyl)methyl]-N-methylcarbamate
CID 62337134

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate (CID 141117590) is tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate is CC(C)(C)OC(=O)NC/C(N)=N/C(N)=N/O.
What is the InChIKey of tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate?
The InChIKey is WZTABHSCRCMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-4-5(9)12-6(10)13-15/h15H,4H2,1-3H3,(H,11,14)(H4,9,10,12,13).
What are the key properties of tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate?
tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate has a molecular weight of 231.26 g/mol, XLogP of -0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-amino-2-[(E)-N'-hydroxycarbamimidoyl]iminoethyl]carbamate is sourced from PubChem (CID 141117590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).