tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate

C21H28N2O4 — CID 175731164

IUPACtert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
SMILESC=CC[C@]1(CC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H28N2O4/c1-6-13-21(7-2)14-22(19(26)27-20(3,4)5)15-23(18(21)25)17(24)16-11-9-8-10-12-16/h6,8-12H,1,7,13-15H2,2-5H3/t21-/m1/s1
InChIKeyRPQREHBCIZDRGP-OAQYLSRUSA-N
MW372.47 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate

tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate (PubChem CID 175731164) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
PubChem CID175731164
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
SMILESC=CC[C@]1(CC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H28N2O4/c1-6-13-21(7-2)14-22(19(26)27-20(3,4)5)15-23(18(21)25)17(24)16-11-9-8-10-12-16/h6,8-12H,1,7,13-15H2,2-5H3/t21-/m1/s1
InChIKeyRPQREHBCIZDRGP-OAQYLSRUSA-N
XLogP3.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
CID 154944559
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
CID 159647203
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
CID 118358736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate (CID 175731164) is tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate is C=CC[C@]1(CC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The InChIKey is RPQREHBCIZDRGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-6-13-21(7-2)14-22(19(26)27-20(3,4)5)15-23(18(21)25)17(24)16-11-9-8-10-12-16/h6,8-12H,1,7,13-15H2,2-5H3/t21-/m1/s1.
What are the key properties of tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 175731164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).