benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate

C21H23BrN2O3 — CID 10550620

IUPACbenzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESC[C@@H]1[C@H](Br)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23BrN2O3/c1-15(18-11-7-4-8-12-18)23-14-24(16(2)19(22)20(23)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16+,19-/m0/s1
InChIKeyDLDIMEKMAIRJNC-FCEWJHQRSA-N
MW431.33 g/mol
LogP4.34
Rot. Bonds4

About benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate

benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (PubChem CID 10550620) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
PubChem CID10550620
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Namebenzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESC[C@@H]1[C@H](Br)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23BrN2O3/c1-15(18-11-7-4-8-12-18)23-14-24(16(2)19(22)20(23)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16+,19-/m0/s1
InChIKeyDLDIMEKMAIRJNC-FCEWJHQRSA-N
XLogP4.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 11079116
benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10344050
benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
CID 10047058
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10024437
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (CID 10550620) is benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is C[C@@H]1[C@H](Br)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The InChIKey is DLDIMEKMAIRJNC-FCEWJHQRSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-15(18-11-7-4-8-12-18)23-14-24(16(2)19(22)20(23)25)21(26)27-13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16+,19-/m0/s1.
What are the key properties of benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 10550620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).