tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate

C14H19N3O2 — CID 141444474

IUPACtert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1c1ccc(N)nc1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-7,9,11H,8H2,1-3H3,(H2,15,16)
InChIKeyGJVGLUAYCHDABT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 141444474) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID141444474
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nametert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1c1ccc(N)nc1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-7,9,11H,8H2,1-3H3,(H2,15,16)
InChIKeyGJVGLUAYCHDABT-UHFFFAOYSA-N
XLogP2.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667
tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 24740995
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130270938
tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 175446325
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
tert-butyl 4-[(6-amino-3-pyridinyl)methoxy]piperidine-1-carboxylate
CID 141417890
tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154635745
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate (CID 141444474) is tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1c1ccc(N)nc1.
What is the InChIKey of tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is GJVGLUAYCHDABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-7,9,11H,8H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 141444474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).