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

C23H30N2O6 — CID 175731302

IUPACtert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
SMILESC=CC[C@]1(CCC(=O)OC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H30N2O6/c1-6-13-23(14-12-18(26)30-5)15-24(21(29)31-22(2,3)4)16-25(20(23)28)19(27)17-10-8-7-9-11-17/h6-11H,1,12-16H2,2-5H3/t23-/m0/s1
InChIKeyQCXBQKGYEARVRA-QHCPKHFHSA-N
MW430.50 g/mol
LogP3.38
Rot. Bonds6

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

tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate (PubChem CID 175731302) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
PubChem CID175731302
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Nametert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
SMILESC=CC[C@]1(CCC(=O)OC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H30N2O6/c1-6-13-23(14-12-18(26)30-5)15-24(21(29)31-22(2,3)4)16-25(20(23)28)19(27)17-10-8-7-9-11-17/h6-11H,1,12-16H2,2-5H3/t23-/m0/s1
InChIKeyQCXBQKGYEARVRA-QHCPKHFHSA-N
XLogP3.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-3-oxopropyl)-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-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731164
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
(5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylic acid
CID 154944559
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
CID 146608044
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
CID 154955626
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169
methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 155131372
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane
CID 164993555
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate (CID 175731302) is tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate is C=CC[C@]1(CCC(=O)OC)CN(C(=O)OC(C)(C)C)CN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
The InChIKey is QCXBQKGYEARVRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-6-13-23(14-12-18(26)30-5)15-24(21(29)31-22(2,3)4)16-25(20(23)28)19(27)17-10-8-7-9-11-17/h6-11H,1,12-16H2,2-5H3/t23-/m0/s1.
What are the key properties of tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate?
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 175731302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).