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

C17H21BrN2O3 — CID 2167715

IUPACpentyl (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)OCCCCC
InChIInChI=1S/C17H21BrN2O3/c1-3-4-5-10-23-16(21)14-11(2)19-17(22)20-15(14)12-6-8-13(18)9-7-12/h6-9,14-15H,2-5,10H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyJLNFZZUGFJZUBF-LSDHHAIUSA-N
MW381.27 g/mol
LogP3.67
Rot. Bonds6

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

pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2167715) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namepentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2167715
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Namepentyl (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)OCCCCC
InChIInChI=1S/C17H21BrN2O3/c1-3-4-5-10-23-16(21)14-11(2)19-17(22)20-15(14)12-6-8-13(18)9-7-12/h6-9,14-15H,2-5,10H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyJLNFZZUGFJZUBF-LSDHHAIUSA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2167715) is pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for pentyl (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)OCCCCC.
What is the InChIKey of pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is JLNFZZUGFJZUBF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-3-4-5-10-23-16(21)14-11(2)19-17(22)20-15(14)12-6-8-13(18)9-7-12/h6-9,14-15H,2-5,10H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2167715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).