tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate

C17H28N4O8 — CID 73472651

IUPACtert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCONC(C)(C)C(COCc1ccc([N+](=O)[O-])o1)=NO
InChIInChI=1S/C17H28N4O8/c1-16(2,3)29-15(22)18-8-9-27-20-17(4,5)13(19-23)11-26-10-12-6-7-14(28-12)21(24)25/h6-7,20,23H,8-11H2,1-5H3,(H,18,22)
InChIKeyMCVOIXJVIVGKFH-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.36
Rot. Bonds11

About tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate

tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate (PubChem CID 73472651) has the molecular formula C17H28N4O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate
PubChem CID73472651
Molecular FormulaC17H28N4O8
Molecular Weight416.43 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCONC(C)(C)C(COCc1ccc([N+](=O)[O-])o1)=NO
InChIInChI=1S/C17H28N4O8/c1-16(2,3)29-15(22)18-8-9-27-20-17(4,5)13(19-23)11-26-10-12-6-7-14(28-12)21(24)25/h6-7,20,23H,8-11H2,1-5H3,(H,18,22)
InChIKeyMCVOIXJVIVGKFH-UHFFFAOYSA-N
XLogP2.36
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
CID 113234444
N-[3-methyl-1-[(5-nitrofuran-2-yl)methoxy]butan-2-ylidene]hydroxylamine
CID 142657545
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
2-(2-methylprop-2-enoxy)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 113258313
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate (CID 73472651) is tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCONC(C)(C)C(COCc1ccc([N+](=O)[O-])o1)=NO.
What is the InChIKey of tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate?
The InChIKey is MCVOIXJVIVGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O8/c1-16(2,3)29-15(22)18-8-9-27-20-17(4,5)13(19-23)11-26-10-12-6-7-14(28-12)21(24)25/h6-7,20,23H,8-11H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate?
tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate has a molecular weight of 416.43 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate is sourced from PubChem (CID 73472651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).