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

C34H64N6O8 — CID 157392903

IUPACtert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@@H]1CNCCN1C1COC1.O=C1COC1
InChIInChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O.C3H4O2/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8;4-3-1-5-2-3/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3;1-2H2/t10-;8-;7-;/m111./s1
InChIKeyBMFITLJDNGTSAO-ZJYPORPVSA-N
MW684.92 g/mol
LogP1.81
Rot. Bonds2

About 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

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 (PubChem CID 157392903) has the molecular formula C34H64N6O8 and a molecular weight of 684.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157392903
Molecular FormulaC34H64N6O8
Molecular Weight684.92 g/mol
Exact Mass684.48
IUPAC Nametert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@@H]1CNCCN1C1COC1.O=C1COC1
InChIInChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O.C3H4O2/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8;4-3-1-5-2-3/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3;1-2H2/t10-;8-;7-;/m111./s1
InChIKeyBMFITLJDNGTSAO-ZJYPORPVSA-N
XLogP1.81
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-(Azetidin-3-yl)morpholine;tert-butyl 3-morpholin-4-ylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;morpholine
CID 157839773
Tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
CID 158005141
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
Tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine
CID 159756437
tert-butyl N-[1-(oxetan-3-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methanol;oxetan-3-one;1-(oxetan-3-yl)piperidin-4-amine
CID 160425710
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
CID 161266386
Tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one
CID 161623413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1COC1.C[C@@H]1CNCCN1C1COC1.O=C1COC1.
What is the InChIKey of 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?
The InChIKey is BMFITLJDNGTSAO-ZJYPORPVSA-N. The full InChI is InChI=1S/C13H24N2O3.C10H20N2O2.C8H16N2O.C3H4O2/c1-10-7-14(12(16)18-13(2,3)4)5-6-15(10)11-8-17-9-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-9-2-3-10(7)8-5-11-6-8;4-3-1-5-2-3/h10-11H,5-9H2,1-4H3;8,11H,5-7H2,1-4H3;7-9H,2-6H2,1H3;1-2H2/t10-;8-;7-;/m111./s1.
What are the key properties of 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?
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 has a molecular weight of 684.92 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157392903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).