tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate

C13H19NO3 — CID 101486512

IUPACtert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate
SMILESC=CC[C@H]1C=CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-7-10-8-6-9-11(15)14(10)12(16)17-13(2,3)4/h5-6,8,10H,1,7,9H2,2-4H3/t10-/m0/s1
InChIKeyLHJWFINXXVTDBH-JTQLQIEISA-N
MW237.30 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate

tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate (PubChem CID 101486512) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate
PubChem CID101486512
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate
SMILESC=CC[C@H]1C=CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-7-10-8-6-9-11(15)14(10)12(16)17-13(2,3)4/h5-6,8,10H,1,7,9H2,2-4H3/t10-/m0/s1
InChIKeyLHJWFINXXVTDBH-JTQLQIEISA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 6-oxo-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 66598173
tert-butyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 10845591
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 72990834
tert-butyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175954270
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-pent-3-en-2-yl]carbamate
CID 10469183
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl 2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72996213
tert-butyl 4-methyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72998872
tert-butyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 135043965
tert-butyl N-but-3-enoyl-N-[(3S)-hexa-1,5-dien-3-yl]carbamate
CID 135077755
ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
CID 139181477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate (CID 101486512) is tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate is C=CC[C@H]1C=CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate?
The InChIKey is LHJWFINXXVTDBH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-7-10-8-6-9-11(15)14(10)12(16)17-13(2,3)4/h5-6,8,10H,1,7,9H2,2-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate?
tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-oxo-2-prop-2-enyl-2,5-dihydropyridine-1-carboxylate is sourced from PubChem (CID 101486512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).