1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate

C21H26N2O6 — CID 154944611

IUPAC1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
SMILESC=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26N2O6/c1-5-13-28-19(26)16-14-22(20(27)29-21(2,3)4)11-12-23(18(16)25)17(24)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3
InChIKeyRPLGAWBLBAYFNO-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.25
Rot. Bonds4

About 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate

1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate (PubChem CID 154944611) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
PubChem CID154944611
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
SMILESC=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26N2O6/c1-5-13-28-19(26)16-14-22(20(27)29-21(2,3)4)11-12-23(18(16)25)17(24)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3
InChIKeyRPLGAWBLBAYFNO-UHFFFAOYSA-N
XLogP2.25
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 175731164
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
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tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
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4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
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CID 59333761

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate (CID 154944611) is 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate is C=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate?
The InChIKey is RPLGAWBLBAYFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-5-13-28-19(26)16-14-22(20(27)29-21(2,3)4)11-12-23(18(16)25)17(24)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3.
What are the key properties of 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate?
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate is sourced from PubChem (CID 154944611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).