ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate

C14H22N2O5 — CID 11109296

IUPACethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate
SMILESCCOC(=O)CN1CC=C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-5-20-11(17)9-16-8-6-7-10(12(16)18)15-13(19)21-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,15,19)/t10-/m0/s1
InChIKeyQSRGAVNORVNAPL-JTQLQIEISA-N
MW298.34 g/mol
LogP0.84
Rot. Bonds4

About ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate

ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate (PubChem CID 11109296) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate
PubChem CID11109296
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nameethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate
SMILESCCOC(=O)CN1CC=C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-5-20-11(17)9-16-8-6-7-10(12(16)18)15-13(19)21-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,15,19)/t10-/m0/s1
InChIKeyQSRGAVNORVNAPL-JTQLQIEISA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate (CID 11109296) is ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate is CCOC(=O)CN1CC=C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate?
The InChIKey is QSRGAVNORVNAPL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O5/c1-5-20-11(17)9-16-8-6-7-10(12(16)18)15-13(19)21-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,15,19)/t10-/m0/s1.
What are the key properties of ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate?
ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate has a molecular weight of 298.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,5-dihydropyridin-1-yl]acetate is sourced from PubChem (CID 11109296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).