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

C16H19BrN2O3 — CID 2054905

IUPACbutyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H19BrN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-8,13-14H,2-4,9H2,1H3,(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyCUKPESPDTFKROJ-UONOGXRCSA-N
MW367.24 g/mol
LogP3.28
Rot. Bonds5

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

butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2054905) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namebutyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2054905
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Namebutyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H19BrN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-8,13-14H,2-4,9H2,1H3,(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyCUKPESPDTFKROJ-UONOGXRCSA-N
XLogP3.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
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
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415741
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2252272
2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059530
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2054466
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245

Frequently Asked Questions

What is the IUPAC name of butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2054905) is butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OCCCC.
What is the InChIKey of butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is CUKPESPDTFKROJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-3-4-9-22-15(20)13-10(2)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-8,13-14H,2-4,9H2,1H3,(H2,18,19,21)/t13-,14+/m0/s1.
What are the key properties of butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 367.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2054905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).