1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate

C28H32N2O6 — CID 159647203

IUPAC1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N2O6/c1-6-18-35-25(33)28(19-21-10-8-7-9-11-21)24(32)29(23(31)22-14-12-20(2)13-15-22)16-17-30(28)26(34)36-27(3,4)5/h6-15H,1,16-19H2,2-5H3
InChIKeyMRCKHMDCRHLZPY-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.93
Rot. Bonds6

About 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate (PubChem CID 159647203) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
PubChem CID159647203
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N2O6/c1-6-18-35-25(33)28(19-21-10-8-7-9-11-21)24(32)29(23(31)22-14-12-20(2)13-15-22)16-17-30(28)26(34)36-27(3,4)5/h6-15H,1,16-19H2,2-5H3
InChIKeyMRCKHMDCRHLZPY-UHFFFAOYSA-N
XLogP3.93
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.93
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

(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
CID 160778487
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
CID 164977505
tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
CID 102132313
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate
CID 159247334
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037
tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731164
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate (CID 159647203) is 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate is C=CCOC(=O)C1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate?
The InChIKey is MRCKHMDCRHLZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-6-18-35-25(33)28(19-21-10-8-7-9-11-21)24(32)29(23(31)22-14-12-20(2)13-15-22)16-17-30(28)26(34)36-27(3,4)5/h6-15H,1,16-19H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate is sourced from PubChem (CID 159647203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).