2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C16H19BrN2O4 — CID 2059592

IUPAC2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCCOCC
InChIInChI=1S/C16H19BrN2O4/c1-3-22-8-9-23-15(20)13-10(2)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,13-14H,2-3,8-9H2,1H3,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyJWKXOOKXODNBTK-KGLIPLIRSA-N
MW383.24 g/mol
LogP2.51
Rot. Bonds6

About 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2059592) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2059592
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCCOCC
InChIInChI=1S/C16H19BrN2O4/c1-3-22-8-9-23-15(20)13-10(2)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,13-14H,2-3,8-9H2,1H3,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyJWKXOOKXODNBTK-KGLIPLIRSA-N
XLogP2.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (4S,5S)-4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170708
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142518
2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055150
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
2-methoxyethyl (4R,5S)-4-(2,6-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2130169
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
CID 2169550
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2059592) is 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is JWKXOOKXODNBTK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-3-22-8-9-23-15(20)13-10(2)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,13-14H,2-3,8-9H2,1H3,(H2,18,19,21)/t13-,14+/m1/s1.
What are the key properties of 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2059592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).