tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate

C12H21N3O5 — CID 108814591

IUPACtert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(17)14-6-4-9(5-7-14)13-10(16)8-15(18)19/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyAMRYVEPJLPXJCU-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate (PubChem CID 108814591) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
PubChem CID108814591
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Nametert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(17)14-6-4-9(5-7-14)13-10(16)8-15(18)19/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyAMRYVEPJLPXJCU-UHFFFAOYSA-N
XLogP0.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 126824092
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
CID 126819529
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 4-(ethenylcarbamoylamino)piperidine-1-carboxylate
CID 108909382
tert-butyl 4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carboxylate;carbonic acid
CID 67802338
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate (CID 108814591) is tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is AMRYVEPJLPXJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-12(2,3)20-11(17)14-6-4-9(5-7-14)13-10(16)8-15(18)19/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 108814591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).