tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate

C9H18N2O3 — CID 58633155

IUPACtert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate
SMILESC[C@H](C/C=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-7(5-6-10-13)11-8(12)14-9(2,3)4/h6-7,13H,5H2,1-4H3,(H,11,12)/b10-6+/t7-/m1/s1
InChIKeyTUFWMYDNVQYLCN-VSUWBIFXSA-N
MW202.25 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate

tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate (PubChem CID 58633155) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate
PubChem CID58633155
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Nametert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate
SMILESC[C@H](C/C=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O3/c1-7(5-6-10-13)11-8(12)14-9(2,3)4/h6-7,13H,5H2,1-4H3,(H,11,12)/b10-6+/t7-/m1/s1
InChIKeyTUFWMYDNVQYLCN-VSUWBIFXSA-N
XLogP1.75
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[2-(N'-hydroxycarbamimidoyl)ethyl]carbamate
CID 56760824
tert-butyl N-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
CID 54592564
tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate
CID 11229232
tert-butyl (E)-(2-(hydroxyimino)ethyl)carbamate
CID 57640766
(2-Hydroxyimino-1-methyl-ethyl)-carbamic acid tert-butyl ester
CID 71435222
tert-butyl N-[3-(2-methylpropylideneamino)propyl]carbamate
CID 25228230
tert-butyl N-[(1E,2S)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
CID 10512905
tert-butyl N-[(1E,2S)-1-hydroxyimino-4-methylpentan-2-yl]carbamate
CID 12189791
tert-butyl N-[(1E)-1-hydroxyimino-4-methylpentan-2-yl]carbamate
CID 20610323
tert-butyl N-(3,4-dihydro-2H-pyrrol-4-yl)carbamate
CID 53819292
tert-butyl N-{2-[(E)-N'-hydroxycarbamimidoyl]ethyl}carbamate
CID 54592521
Carbamic acid, [1-[(hydroxyamino)iminomethyl]propyl]-, 1,1-dimethylethyl ester
CID 54857220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate (CID 58633155) is tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate is C[C@H](C/C=N/O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate?
The InChIKey is TUFWMYDNVQYLCN-VSUWBIFXSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(5-6-10-13)11-8(12)14-9(2,3)4/h6-7,13H,5H2,1-4H3,(H,11,12)/b10-6+/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate?
tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate has a molecular weight of 202.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate is sourced from PubChem (CID 58633155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).