tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate

C14H19N3O5 — CID 126822865

IUPACtert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1COCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(18)11-9-21-8-7-16(11)12-10(17(19)20)5-4-6-15-12/h4-6,11H,7-9H2,1-3H3
InChIKeyMJTRZGWTCJDMRH-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate

tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate (PubChem CID 126822865) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate
PubChem CID126822865
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Nametert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1COCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(18)11-9-21-8-7-16(11)12-10(17(19)20)5-4-6-15-12/h4-6,11H,7-9H2,1-3H3
InChIKeyMJTRZGWTCJDMRH-UHFFFAOYSA-N
XLogP1.54
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate?
The IUPAC name of tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate (CID 126822865) is tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate is CC(C)(C)OC(=O)C1COCCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate?
The InChIKey is MJTRZGWTCJDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-14(2,3)22-13(18)11-9-21-8-7-16(11)12-10(17(19)20)5-4-6-15-12/h4-6,11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate?
tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-nitro-2-pyridinyl)morpholine-3-carboxylate is sourced from PubChem (CID 126822865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).