2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid

C13H20N4O5 — CID 118139366

IUPAC2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1(Cn2cc([N+](=O)[O-])cn2)CN(C(=O)O)CCO1
InChIInChI=1S/C13H20N4O5/c1-12(2,3)13(8-15(11(18)19)4-5-22-13)9-16-7-10(6-14-16)17(20)21/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLFNDSCVJGIGEJT-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.59
Rot. Bonds3

About 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid

2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid (PubChem CID 118139366) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid
PubChem CID118139366
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)C1(Cn2cc([N+](=O)[O-])cn2)CN(C(=O)O)CCO1
InChIInChI=1S/C13H20N4O5/c1-12(2,3)13(8-15(11(18)19)4-5-22-13)9-16-7-10(6-14-16)17(20)21/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLFNDSCVJGIGEJT-UHFFFAOYSA-N
XLogP1.59
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
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 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid (CID 118139366) is 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid is CC(C)(C)C1(Cn2cc([N+](=O)[O-])cn2)CN(C(=O)O)CCO1.
What is the InChIKey of 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid?
The InChIKey is LFNDSCVJGIGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-12(2,3)13(8-15(11(18)19)4-5-22-13)9-16-7-10(6-14-16)17(20)21/h6-7H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid?
2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118139366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).