ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate

C20H34N2O6 — CID 68769224

IUPACditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
SMILESCCOC(=O)C=CC1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O6/c1-9-26-15(23)10-11-20(8)14-21(16(24)27-18(2,3)4)12-13-22(20)17(25)28-19(5,6)7/h10-11H,9,12-14H2,1-8H3
InChIKeyNUZKCYXSNZTIIB-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.35
Rot. Bonds3

About ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate

ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate (PubChem CID 68769224) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
PubChem CID68769224
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Nameditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
SMILESCCOC(=O)C=CC1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O6/c1-9-26-15(23)10-11-20(8)14-21(16(24)27-18(2,3)4)12-13-22(20)17(25)28-19(5,6)7/h10-11H,9,12-14H2,1-8H3
InChIKeyNUZKCYXSNZTIIB-UHFFFAOYSA-N
XLogP3.35
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
CID 138732008
ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate
CID 158849917
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
CID 118358736
2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1,2-dicarboxylic acid
CID 90868223
CID 154671989
CID 154671989
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate (CID 68769224) is ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate is CCOC(=O)C=CC1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate?
The InChIKey is NUZKCYXSNZTIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-9-26-15(23)10-11-20(8)14-21(16(24)27-18(2,3)4)12-13-22(20)17(25)28-19(5,6)7/h10-11H,9,12-14H2,1-8H3.
What are the key properties of ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate?
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 68769224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).