tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate

C14H22N4O4 — CID 118961721

IUPACtert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-10-12(18(20)21)9-17(15-10)11-5-7-16(8-6-11)13(19)22-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyOEOKTJRRIDBJQS-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.67
Rot. Bonds2

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

tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118961721) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118961721
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-10-12(18(20)21)9-17(15-10)11-5-7-16(8-6-11)13(19)22-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyOEOKTJRRIDBJQS-UHFFFAOYSA-N
XLogP2.67
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118961721) is tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is OEOKTJRRIDBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-10-12(18(20)21)9-17(15-10)11-5-7-16(8-6-11)13(19)22-14(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).