tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate

C11H20N2O4 — CID 130156596

IUPACtert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1[N+](=O)[O-]
InChIInChI=1S/C11H20N2O4/c1-8-5-6-12(7-9(8)13(15)16)10(14)17-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyQZCNPUUDAUMBEN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate

tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate (PubChem CID 130156596) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
PubChem CID130156596
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nametert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1[N+](=O)[O-]
InChIInChI=1S/C11H20N2O4/c1-8-5-6-12(7-9(8)13(15)16)10(14)17-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyQZCNPUUDAUMBEN-UHFFFAOYSA-N
XLogP1.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate 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 (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
CID 97357616
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate (CID 130156596) is tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate?
The InChIKey is QZCNPUUDAUMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8-5-6-12(7-9(8)13(15)16)10(14)17-11(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate?
tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate is sourced from PubChem (CID 130156596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).