(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid

C17H20N2O4 — CID 154944559

IUPAC(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
SMILESC=CC[C@]1(CC)CN(C(=O)O)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-3-10-17(4-2)11-18(16(22)23)12-19(15(17)21)14(20)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3,(H,22,23)/t17-/m1/s1
InChIKeyPYAHRSPMLFDSSK-QGZVFWFLSA-N
MW316.36 g/mol
LogP2.58
Rot. Bonds4

About (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid

(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid (PubChem CID 154944559) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
PubChem CID154944559
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
SMILESC=CC[C@]1(CC)CN(C(=O)O)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-3-10-17(4-2)11-18(16(22)23)12-19(15(17)21)14(20)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3,(H,22,23)/t17-/m1/s1
InChIKeyPYAHRSPMLFDSSK-QGZVFWFLSA-N
XLogP2.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731164
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
3-[(5R)-1-benzoyl-6-oxo-5-prop-2-enyl-1,3-diazinan-5-yl]propanenitrile
CID 154955610
[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]-phenylmethanone
CID 89369712
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
4-benzoylpiperazine-1-carbothialdehyde
CID 145488084
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid?
The IUPAC name of (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid (CID 154944559) is (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid.
What is the SMILES notation for (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid?
The canonical SMILES for (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid is C=CC[C@]1(CC)CN(C(=O)O)CN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid?
The InChIKey is PYAHRSPMLFDSSK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-10-17(4-2)11-18(16(22)23)12-19(15(17)21)14(20)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid?
(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid is sourced from PubChem (CID 154944559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).