tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate

C19H25N3O6 — CID 67037850

IUPACtert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
SMILESCN1Cc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)28-18(24)21-9-7-12(8-10-21)27-15-6-5-14(22(25)26)16-13(15)11-20(4)17(16)23/h5-6,12H,7-11H2,1-4H3
InChIKeyRDMYKOTYKMLRJG-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate

tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate (PubChem CID 67037850) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
PubChem CID67037850
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
SMILESCN1Cc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)28-18(24)21-9-7-12(8-10-21)27-15-6-5-14(22(25)26)16-13(15)11-20(4)17(16)23/h5-6,12H,7-11H2,1-4H3
InChIKeyRDMYKOTYKMLRJG-UHFFFAOYSA-N
XLogP2.96
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 59849170
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 4-[(7-methyl-1-oxo-2,3-dihydroisoindol-4-yl)oxy]piperidine-1-carboxylate
CID 143189497
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
CID 168869141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate (CID 67037850) is tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate is CN1Cc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate?
The InChIKey is RDMYKOTYKMLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-19(2,3)28-18(24)21-9-7-12(8-10-21)27-15-6-5-14(22(25)26)16-13(15)11-20(4)17(16)23/h5-6,12H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 67037850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).