tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H20N2O3 — CID 176943031

IUPACtert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C(\CC=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-7-4-5-10(9-15)11(14)6-8-16/h5,8,14H,4,6-7,9H2,1-3H3/b14-11+
InChIKeyCLWKVACNIJWCFY-SDNWHVSQSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176943031) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176943031
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C(\CC=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-7-4-5-10(9-15)11(14)6-8-16/h5,8,14H,4,6-7,9H2,1-3H3/b14-11+
InChIKeyCLWKVACNIJWCFY-SDNWHVSQSA-N
XLogP2.16
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(3-methoxy-3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176942575
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943101
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141313728
tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91408802
tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134900539
tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142671507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176943031) is tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is [H]/N=C(\CC=O)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CLWKVACNIJWCFY-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-7-4-5-10(9-15)11(14)6-8-16/h5,8,14H,4,6-7,9H2,1-3H3/b14-11+.
What are the key properties of tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176943031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).