tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

C15H22ClNO3 — CID 146168183

IUPACtert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1/C=C/CCCCl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(8-5-4-6-11-16)9-7-10-13(17)18/h5,7-8,10,12H,4,6,9,11H2,1-3H3/b8-5+/t12-/m0/s1
InChIKeyIPSDHPBRMILNHZ-ZCRIDZFUSA-N
MW299.80 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 146168183) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID146168183
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nametert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1/C=C/CCCCl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(8-5-4-6-11-16)9-7-10-13(17)18/h5,7-8,10,12H,4,6,9,11H2,1-3H3/b8-5+/t12-/m0/s1
InChIKeyIPSDHPBRMILNHZ-ZCRIDZFUSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 146168183) is tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=CC[C@@H]1/C=C/CCCCl.
What is the InChIKey of tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is IPSDHPBRMILNHZ-ZCRIDZFUSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(8-5-4-6-11-16)9-7-10-13(17)18/h5,7-8,10,12H,4,6,9,11H2,1-3H3/b8-5+/t12-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-5-chloropent-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 146168183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).