tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate

C33H66N6O8 — CID 158005141

IUPACtert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CNCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3.C11H22N2O3.C10H20N2O2/c1-9-6-13-7-10(8-16-5)14(9)11(15)17-12(2,3)4;1-11(2,3)16-10(14)13-6-5-12-9(7-13)8-15-4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9-10,13H,6-8H2,1-5H3;9,12H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3
InChIKeyFEEVGALCNFXWFH-UHFFFAOYSA-N
MW674.93 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate

tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate (PubChem CID 158005141) has the molecular formula C33H66N6O8 and a molecular weight of 674.93 g/mol. Its IUPAC name is tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
PubChem CID158005141
Molecular FormulaC33H66N6O8
Molecular Weight674.93 g/mol
Exact Mass674.49
IUPAC Nametert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CNCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3.C11H22N2O3.C10H20N2O2/c1-9-6-13-7-10(8-16-5)14(9)11(15)17-12(2,3)4;1-11(2,3)16-10(14)13-6-5-12-9(7-13)8-15-4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9-10,13H,6-8H2,1-5H3;9,12H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3
InChIKeyFEEVGALCNFXWFH-UHFFFAOYSA-N
XLogP3.29
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxylate;[(2S)-1-methylpiperazin-2-yl]methanol
CID 89912911
(2R,5S)-5-((3R,5R)-3,5-Dimethyl-morpholin-4-ylmethyl)-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 90102002
tert-butyl (2R,5S)-5-[[(3R)-3-(methoxymethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102372
tert-butyl (2R,5S)-5-[[3-(methoxymethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102373
tert-butyl (5S)-5-[[(3R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90145882
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;(2R)-2-methyl-1-(oxetan-3-yl)piperazine;oxetan-3-one
CID 157392903
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
CID 157406661
tert-butyl (3S)-4-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 157773608
tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2-[(2S)-2-methylpiperazin-1-yl]ethanol
CID 158435861
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol
CID 158435862
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
CID 158690860
tert-butyl (3S,5R)-3,5-dimethyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
CID 158767629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate (CID 158005141) is tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CN(C(=O)OC(C)(C)C)CCN1.COCC1CNCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate?
The InChIKey is FEEVGALCNFXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.C11H22N2O3.C10H20N2O2/c1-9-6-13-7-10(8-16-5)14(9)11(15)17-12(2,3)4;1-11(2,3)16-10(14)13-6-5-12-9(7-13)8-15-4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9-10,13H,6-8H2,1-5H3;9,12H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate?
tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate has a molecular weight of 674.93 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158005141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).