tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C15H19N3O4 — CID 52937268

IUPACtert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-8-6-11(7-9-17)13-5-4-12(10-16-13)18(20)21/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyGANJOYLBALHSAO-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 52937268) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID52937268
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-8-6-11(7-9-17)13-5-4-12(10-16-13)18(20)21/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyGANJOYLBALHSAO-UHFFFAOYSA-N
XLogP3.23
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
CID 159517024
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 52937268) is tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GANJOYLBALHSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-8-6-11(7-9-17)13-5-4-12(10-16-13)18(20)21/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 52937268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).