tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate

C8H16N2O3 — CID 11229232

IUPACtert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@@H](/C=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H16N2O3/c1-6(5-9-12)10-7(11)13-8(2,3)4/h5-6,12H,1-4H3,(H,10,11)/b9-5+/t6-/m0/s1
InChIKeyOVSNOLQVEQIMTO-HOITVRGQSA-N
MW188.23 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate

tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate (PubChem CID 11229232) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate
PubChem CID11229232
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Nametert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@@H](/C=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H16N2O3/c1-6(5-9-12)10-7(11)13-8(2,3)4/h5-6,12H,1-4H3,(H,10,11)/b9-5+/t6-/m0/s1
InChIKeyOVSNOLQVEQIMTO-HOITVRGQSA-N
XLogP1.36
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.36
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-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
CID 54592564
tert-butyl (E)-(2-(hydroxyimino)ethyl)carbamate
CID 57640766
(2-Hydroxyimino-1-methyl-ethyl)-carbamic acid tert-butyl ester
CID 71435222
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-(2-methyliminoethyl)carbamate
CID 23290886
tert-butyl N-(3,4-dihydro-2H-pyrrol-4-yl)carbamate
CID 53819292
tert-butyl N-(1-hydroxyimino-2-methylpropan-2-yl)carbamate
CID 57368885
tert-butyl N-[3-[(E)-hydroxyiminomethyl]cyclobutyl]carbamate
CID 57600655
tert-butyl N-[(2R,4E)-4-hydroxyiminobutan-2-yl]carbamate
CID 58633155
tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate
CID 59006606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate (CID 11229232) is tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate is C[C@@H](/C=N/O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate?
The InChIKey is OVSNOLQVEQIMTO-HOITVRGQSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-6(5-9-12)10-7(11)13-8(2,3)4/h5-6,12H,1-4H3,(H,10,11)/b9-5+/t6-/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate has a molecular weight of 188.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,2S)-1-hydroxyiminopropan-2-yl]carbamate is sourced from PubChem (CID 11229232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).