1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate

C18H30N2O6 — CID 118183039

IUPAC1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCC(=O)OCC)C1
InChIInChI=1S/C18H30N2O6/c1-6-12-25-16(22)19-10-11-20(17(23)26-18(3,4)5)14(13-19)8-9-15(21)24-7-2/h6,14H,1,7-13H2,2-5H3
InChIKeyBRPHTCXKEWISLQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.57
Rot. Bonds6

About 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate

1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate (PubChem CID 118183039) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
PubChem CID118183039
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCC(=O)OCC)C1
InChIInChI=1S/C18H30N2O6/c1-6-12-25-16(22)19-10-11-20(17(23)26-18(3,4)5)14(13-19)8-9-15(21)24-7-2/h6,14H,1,7-13H2,2-5H3
InChIKeyBRPHTCXKEWISLQ-UHFFFAOYSA-N
XLogP2.57
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909318
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
CID 142189505
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
ethyl 4-[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-ethylpiperazine-1-carboxylate
CID 66651561
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate (CID 118183039) is 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate is C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCC(=O)OCC)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate?
The InChIKey is BRPHTCXKEWISLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-6-12-25-16(22)19-10-11-20(17(23)26-18(3,4)5)14(13-19)8-9-15(21)24-7-2/h6,14H,1,7-13H2,2-5H3.
What are the key properties of 1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.57, 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 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 118183039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).