tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate

C20H33N3O8 — CID 96529097

IUPACtert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2COCCO2)[C@@H](CNC(=O)[C@@H]2COCCO2)C1
InChIInChI=1S/C20H33N3O8/c1-20(2,3)31-19(26)22-4-5-23(18(25)16-13-28-7-9-30-16)14(11-22)10-21-17(24)15-12-27-6-8-29-15/h14-16H,4-13H2,1-3H3,(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyJJQXTTZKEKMZSC-JYJNAYRXSA-N
MW443.50 g/mol
LogP-0.62
Rot. Bonds4

About tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate

tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate (PubChem CID 96529097) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate
PubChem CID96529097
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Nametert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2COCCO2)[C@@H](CNC(=O)[C@@H]2COCCO2)C1
InChIInChI=1S/C20H33N3O8/c1-20(2,3)31-19(26)22-4-5-23(18(25)16-13-28-7-9-30-16)14(11-22)10-21-17(24)15-12-27-6-8-29-15/h14-16H,4-13H2,1-3H3,(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyJJQXTTZKEKMZSC-JYJNAYRXSA-N
XLogP-0.62
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate
CID 102557287
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate
CID 104979066
tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 71936823
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 102783553
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate (CID 96529097) is tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2COCCO2)[C@@H](CNC(=O)[C@@H]2COCCO2)C1.
What is the InChIKey of tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate?
The InChIKey is JJQXTTZKEKMZSC-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-20(2,3)31-19(26)22-4-5-23(18(25)16-13-28-7-9-30-16)14(11-22)10-21-17(24)15-12-27-6-8-29-15/h14-16H,4-13H2,1-3H3,(H,21,24)/t14-,15-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 96529097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).