tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate

C13H18N4O5 — CID 118288827

IUPACtert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H18N4O5/c1-13(2,3)22-12(19)15-5-4-11(18)10(8-15)16-7-9(6-14-16)17(20)21/h6-7,10H,4-5,8H2,1-3H3
InChIKeyNXMTVLPMEXUIPC-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate (PubChem CID 118288827) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
PubChem CID118288827
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Nametert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H18N4O5/c1-13(2,3)22-12(19)15-5-4-11(18)10(8-15)16-7-9(6-14-16)17(20)21/h6-7,10H,4-5,8H2,1-3H3
InChIKeyNXMTVLPMEXUIPC-UHFFFAOYSA-N
XLogP1.54
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 11975527
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
2-methyl-1-[3-(4-nitropyrazol-1-yl)azetidin-1-yl]propan-2-ol
CID 142395517
tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate (CID 118288827) is tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate?
The InChIKey is NXMTVLPMEXUIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-13(2,3)22-12(19)15-5-4-11(18)10(8-15)16-7-9(6-14-16)17(20)21/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 118288827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).