tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid

C13H19N3O2 — CID 88517139

IUPACtert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid
SMILESCCC(=NN(C(=O)O)C(C)(C)C)c1cccnc1
InChIInChI=1S/C13H19N3O2/c1-5-11(10-7-6-8-14-9-10)15-16(12(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyYKGLNUKLUPNQPH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid

tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid (PubChem CID 88517139) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid
PubChem CID88517139
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid
SMILESCCC(=NN(C(=O)O)C(C)(C)C)c1cccnc1
InChIInChI=1S/C13H19N3O2/c1-5-11(10-7-6-8-14-9-10)15-16(12(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyYKGLNUKLUPNQPH-UHFFFAOYSA-N
XLogP2.97
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
iodoethane;pyridine-3-carboxylic acid
CID 158495952
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
N-[2,2-dimethyl-3-[methyl(pyridine-3-carbonyl)amino]propyl]-N-methylpyridine-3-carboxamide
CID 166390474
N-[1-(3,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 4836955
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]pyridine-3-carboxamide
CID 6062098
N-[(Z)-1-(3-chlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6241485
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
1-(dimethylamino)ethanol;pyridine-3-carboxylic acid
CID 23620885
N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 79290970

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid?
The IUPAC name of tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid (CID 88517139) is tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid.
What is the SMILES notation for tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid?
The canonical SMILES for tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid is CCC(=NN(C(=O)O)C(C)(C)C)c1cccnc1.
What is the InChIKey of tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid?
The InChIKey is YKGLNUKLUPNQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-11(10-7-6-8-14-9-10)15-16(12(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid?
tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid has a molecular weight of 249.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1-pyridin-3-ylpropylideneamino)carbamic acid is sourced from PubChem (CID 88517139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).