tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate

C13H22N4O5 — CID 177439808

IUPACtert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate
SMILESCO/N=C(\C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(C)N=C1C
InChIInChI=1S/C13H22N4O5/c1-8-13(9(2)15-21-7,10(18)16(6)14-8)17(20)11(19)22-12(3,4)5/h20H,1-7H3/b15-9+
InChIKeyHEGKLKOPVOMEDJ-OQLLNIDSSA-N
MW314.34 g/mol
LogP1.22
Rot. Bonds3

About tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate

tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate (PubChem CID 177439808) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate
PubChem CID177439808
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate
SMILESCO/N=C(\C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(C)N=C1C
InChIInChI=1S/C13H22N4O5/c1-8-13(9(2)15-21-7,10(18)16(6)14-8)17(20)11(19)22-12(3,4)5/h20H,1-7H3/b15-9+
InChIKeyHEGKLKOPVOMEDJ-OQLLNIDSSA-N
XLogP1.22
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 140883259
tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118537942
[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 118537919
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538468
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538337
tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
CID 164902732
tert-butyl 2-methoxyimino-3-oxobutanoate
CID 54110352
tert-butyl (2Z)-2-methoxyimino-3-oxobutanoate
CID 6420338
4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
CID 118538397
tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538542
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 102078500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate (CID 177439808) is tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate is CO/N=C(\C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(C)N=C1C.
What is the InChIKey of tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate?
The InChIKey is HEGKLKOPVOMEDJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-8-13(9(2)15-21-7,10(18)16(6)14-8)17(20)11(19)22-12(3,4)5/h20H,1-7H3/b15-9+.
What are the key properties of tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate?
tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate has a molecular weight of 314.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate is sourced from PubChem (CID 177439808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).