tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

C15H20N4O6 — CID 71594176

IUPACtert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)17-11(9-20)13(21)18-16-8-10-6-4-5-7-12(10)19(23)24/h4-8,11,20H,9H2,1-3H3,(H,17,22)(H,18,21)/b16-8+/t11-/m0/s1
InChIKeyHSGXXMFMCYWQJV-AXLKIAQESA-N
MW352.35 g/mol
LogP0.93
Rot. Bonds6

About tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 71594176) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
PubChem CID71594176
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)17-11(9-20)13(21)18-16-8-10-6-4-5-7-12(10)19(23)24/h4-8,11,20H,9H2,1-3H3,(H,17,22)(H,18,21)/b16-8+/t11-/m0/s1
InChIKeyHSGXXMFMCYWQJV-AXLKIAQESA-N
XLogP0.93
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
CID 3511498
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate
CID 123315560
benzyl N-[3-hydroxy-1-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 4913816
2-(4-bromophenyl)-2-hydroxy-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4281066
2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 102349331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate (CID 71594176) is tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HSGXXMFMCYWQJV-AXLKIAQESA-N. The full InChI is InChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)17-11(9-20)13(21)18-16-8-10-6-4-5-7-12(10)19(23)24/h4-8,11,20H,9H2,1-3H3,(H,17,22)(H,18,21)/b16-8+/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 352.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71594176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).