ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C19H22N2O5 — CID 2228211

IUPACethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC#CCOc1ccc([C@H]2NC(=O)NC(=C)[C@H]2C(=O)OCC)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-5-10-26-14-9-8-13(11-15(14)24-6-2)17-16(18(22)25-7-3)12(4)20-19(23)21-17/h1,8-9,11,16-17H,4,6-7,10H2,2-3H3,(H2,20,21,23)/t16-,17-/m1/s1
InChIKeyPJMPJPKVLQACQZ-IAGOWNOFSA-N
MW358.39 g/mol
LogP2.14
Rot. Bonds7

About ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2228211) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2228211
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC#CCOc1ccc([C@H]2NC(=O)NC(=C)[C@H]2C(=O)OCC)cc1OCC
InChIInChI=1S/C19H22N2O5/c1-5-10-26-14-9-8-13(11-15(14)24-6-2)17-16(18(22)25-7-3)12(4)20-19(23)21-17/h1,8-9,11,16-17H,4,6-7,10H2,2-3H3,(H2,20,21,23)/t16-,17-/m1/s1
InChIKeyPJMPJPKVLQACQZ-IAGOWNOFSA-N
XLogP2.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
2-cyanoethyl (4R,5S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054931
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3157857
ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2213953
9-(3-ethoxy-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2920487
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2228211) is ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C#CCOc1ccc([C@H]2NC(=O)NC(=C)[C@H]2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is PJMPJPKVLQACQZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-10-26-14-9-8-13(11-15(14)24-6-2)17-16(18(22)25-7-3)12(4)20-19(23)21-17/h1,8-9,11,16-17H,4,6-7,10H2,2-3H3,(H2,20,21,23)/t16-,17-/m1/s1.
What are the key properties of ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2228211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).