tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate

C16H24N4O6 — CID 56933867

IUPACtert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H24N4O6/c1-10(2)8-12(18-15(22)26-16(3,4)5)14(21)19-17-9-11-6-7-13(25-11)20(23)24/h6-7,9-10,12H,8H2,1-5H3,(H,18,22)(H,19,21)/b17-9+/t12-/m0/s1
InChIKeyYSBWHBYHZWODAO-UWONZBIMSA-N
MW368.39 g/mol
LogP2.58
Rot. Bonds7

About tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate (PubChem CID 56933867) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
PubChem CID56933867
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H24N4O6/c1-10(2)8-12(18-15(22)26-16(3,4)5)14(21)19-17-9-11-6-7-13(25-11)20(23)24/h6-7,9-10,12H,8H2,1-5H3,(H,18,22)(H,19,21)/b17-9+/t12-/m0/s1
InChIKeyYSBWHBYHZWODAO-UWONZBIMSA-N
XLogP2.58
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 56933869
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 6445699
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
CID 113234444
N-[1-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 6385516
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate (CID 56933867) is tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The InChIKey is YSBWHBYHZWODAO-UWONZBIMSA-N. The full InChI is InChI=1S/C16H24N4O6/c1-10(2)8-12(18-15(22)26-16(3,4)5)14(21)19-17-9-11-6-7-13(25-11)20(23)24/h6-7,9-10,12H,8H2,1-5H3,(H,18,22)(H,19,21)/b17-9+/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate has a molecular weight of 368.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56933867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).