tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one

C24H44N6O7 — CID 159169364

IUPACtert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CN1CCN(C(=O)OC(C)(C)C)CC1=O.CN1CCNCC1=O
InChIInChI=1S/C10H18N2O3.C9H16N2O3.C5H10N2O/c1-10(2,3)15-9(14)12-6-5-11(4)8(13)7-12;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-7-3-2-6-4-5(7)8/h5-7H2,1-4H3;4-6H2,1-3H3,(H,10,12);6H,2-4H2,1H3
InChIKeyKLMGDPIZQZRUTE-UHFFFAOYSA-N
MW528.65 g/mol
LogP0.10
Rot. Bonds

About tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one

tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one (PubChem CID 159169364) has the molecular formula C24H44N6O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
PubChem CID159169364
Molecular FormulaC24H44N6O7
Molecular Weight528.65 g/mol
Exact Mass528.33
IUPAC Nametert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CN1CCN(C(=O)OC(C)(C)C)CC1=O.CN1CCNCC1=O
InChIInChI=1S/C10H18N2O3.C9H16N2O3.C5H10N2O/c1-10(2,3)15-9(14)12-6-5-11(4)8(13)7-12;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-7-3-2-6-4-5(7)8/h5-7H2,1-4H3;4-6H2,1-3H3,(H,10,12);6H,2-4H2,1H3
InChIKeyKLMGDPIZQZRUTE-UHFFFAOYSA-N
XLogP0.10
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 398092
acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide
CID 54212553
[(2-Methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
CID 58734961
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
CID 66735026
CID 66735026
Tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone
CID 67174981
tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 67235309
Tritert-butyl 10-[2-(2-aminoethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68334903
Tert-butyl 4-[2-[(2-aminoacetyl)amino]acetyl]piperazine-1-carboxylate
CID 68493050
tert-butyl (2R,5S)-5-[[(5S)-4,5-dimethyl-2-oxopiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102749
tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one?
The IUPAC name of tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one (CID 159169364) is tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one.
What is the SMILES notation for tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one?
The canonical SMILES for tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one is CC(C)(C)OC(=O)N1CCNC(=O)C1.CN1CCN(C(=O)OC(C)(C)C)CC1=O.CN1CCNCC1=O.
What is the InChIKey of tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one?
The InChIKey is KLMGDPIZQZRUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.C9H16N2O3.C5H10N2O/c1-10(2,3)15-9(14)12-6-5-11(4)8(13)7-12;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-7-3-2-6-4-5(7)8/h5-7H2,1-4H3;4-6H2,1-3H3,(H,10,12);6H,2-4H2,1H3.
What are the key properties of tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one?
tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one has a molecular weight of 528.65 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one is sourced from PubChem (CID 159169364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).