ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate

C17H30N2O6 — CID 4055116

IUPACditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
SMILESCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-8-9-19(15(22)25-17(4,5)6)12(11-18)10-13(20)23-7/h12H,8-11H2,1-7H3
InChIKeyKHNDFFYHELWSII-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.41
Rot. Bonds2

About ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate

ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate (PubChem CID 4055116) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
PubChem CID4055116
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Nameditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
SMILESCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-8-9-19(15(22)25-17(4,5)6)12(11-18)10-13(20)23-7/h12H,8-11H2,1-7H3
InChIKeyKHNDFFYHELWSII-UHFFFAOYSA-N
XLogP2.41
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl 4-tert-butyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate
CID 53419941
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
CID 22711412

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate (CID 4055116) is ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate is COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate?
The InChIKey is KHNDFFYHELWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-8-9-19(15(22)25-17(4,5)6)12(11-18)10-13(20)23-7/h12H,8-11H2,1-7H3.
What are the key properties of ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 4055116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).