tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate

C13H20N4O5 — CID 118023401

IUPACtert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)15-4-5-21-11(8-15)9-16-7-10(6-14-16)17(19)20/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyDWJUPZXLXWYXFX-NSHDSACASA-N
MW312.33 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate (PubChem CID 118023401) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
PubChem CID118023401
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nametert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)15-4-5-21-11(8-15)9-16-7-10(6-14-16)17(19)20/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyDWJUPZXLXWYXFX-NSHDSACASA-N
XLogP1.43
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate (CID 118023401) is tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The InChIKey is DWJUPZXLXWYXFX-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)15-4-5-21-11(8-15)9-16-7-10(6-14-16)17(19)20/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118023401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).