tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate

C9H19N3O3 — CID 54857220

IUPACtert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C9H19N3O3/c1-5-6(7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)
InChIKeyUXBYHJBZTWQSRO-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.04
Rot. Bonds3

About tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate

tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate (PubChem CID 54857220) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate
PubChem CID54857220
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Nametert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C9H19N3O3/c1-5-6(7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)
InChIKeyUXBYHJBZTWQSRO-UHFFFAOYSA-N
XLogP1.04
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
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-[1-(N'-hydroxycarbamimidoyl)-2-methylpropyl]carbamate
CID 54592517
tert-butyl N-((N'-hydroxycarbamimidoyl)methyl)carbamate
CID 21061511
tert-butyl N-[2-(N'-hydroxycarbamimidoyl)ethyl]carbamate
CID 56760824
tert-butyl N-[3-(N-hydroxycarbamimidoyl)cyclobutyl]carbamate
CID 137965621
tert-butyl N-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
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tert-butyl N-(2-(N'-hydroxycarbamimidoyl)-2-methylethyl)carbamate
CID 62667302
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)propan-2-yl]-N-methylcarbamate
CID 63223943
tert-butyl 2-((Z)-N'-hydroxycarbamimidoyl)azetidine-1-carboxylate
CID 132398982
acetic acid; tert-butyl N-(1-carbamimidoylethyl)carbamate
CID 155943625
Tert-butyl n-(1-carbamimidoyl-2,2-dimethylpropyl)carbamate
CID 61429987
t-Butyl (1-amino-1-iminobutan-2-yl)-carbamate
CID 61428163
t-Butyl [1-amino-1-(hydroxyimino)-3,3-dimethylbutan-2-yl]carbamate
CID 131150544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate (CID 54857220) is tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)/C(N)=N/O.
What is the InChIKey of tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate?
The InChIKey is UXBYHJBZTWQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-5-6(7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13).
What are the key properties of tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate?
tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]carbamate is sourced from PubChem (CID 54857220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).