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

C33H64N6O6 — CID 158767629

IUPACtert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C1COC1.C[C@H]1CNCCN1C1COC1
InChIInChI=1S/C14H26N2O3.C11H22N2O2.C8H16N2O/c1-10-6-15(13(17)19-14(3,4)5)7-11(2)16(10)12-8-18-9-12;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-12H,6-9H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-9H,2-6H2,1H3/t10-,11+;8-,9+;7-/m..0/s1
InChIKeyIPLONQIBFPWIOZ-BAOLKOSVSA-N
MW640.91 g/mol
LogP3.00
Rot. Bonds2

About 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

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 (PubChem CID 158767629) has the molecular formula C33H64N6O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158767629
Molecular FormulaC33H64N6O6
Molecular Weight640.91 g/mol
Exact Mass640.49
IUPAC Nametert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C1COC1.C[C@H]1CNCCN1C1COC1
InChIInChI=1S/C14H26N2O3.C11H22N2O2.C8H16N2O/c1-10-6-15(13(17)19-14(3,4)5)7-11(2)16(10)12-8-18-9-12;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-12H,6-9H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-9H,2-6H2,1H3/t10-,11+;8-,9+;7-/m..0/s1
InChIKeyIPLONQIBFPWIOZ-BAOLKOSVSA-N
XLogP3.00
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.91
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905
tert-butyl 4-[(2S)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 59427777
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine
CID 161193470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C1COC1.C[C@H]1CNCCN1C1COC1.
What is the InChIKey of 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?
The InChIKey is IPLONQIBFPWIOZ-BAOLKOSVSA-N. The full InChI is InChI=1S/C14H26N2O3.C11H22N2O2.C8H16N2O/c1-10-6-15(13(17)19-14(3,4)5)7-11(2)16(10)12-8-18-9-12;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-7-4-9-2-3-10(7)8-5-11-6-8/h10-12H,6-9H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-9H,2-6H2,1H3/t10-,11+;8-,9+;7-/m..0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.91 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158767629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).