tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate

C16H29N3O4 — CID 104979066

IUPACtert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate
SMILESCC1CC(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2CN)CO1
InChIInChI=1S/C16H29N3O4/c1-11-7-12(10-22-11)14(20)19-6-5-18(9-13(19)8-17)15(21)23-16(2,3)4/h11-13H,5-10,17H2,1-4H3
InChIKeyGZABQVVEJQZTQQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.82
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate (PubChem CID 104979066) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate
PubChem CID104979066
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Nametert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate
SMILESCC1CC(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2CN)CO1
InChIInChI=1S/C16H29N3O4/c1-11-7-12(10-22-11)14(20)19-6-5-18(9-13(19)8-17)15(21)23-16(2,3)4/h11-13H,5-10,17H2,1-4H3
InChIKeyGZABQVVEJQZTQQ-UHFFFAOYSA-N
XLogP0.82
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl 3-(aminomethyl)-4-(5-methylfuran-3-carbonyl)piperazine-1-carboxylate
CID 104978889
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl (3S)-4-[(2S)-1,4-dioxane-2-carbonyl]-3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]piperazine-1-carboxylate
CID 96529097
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
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
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(5-methyloxolan-3-yl)methanone
CID 114826409
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate (CID 104979066) is tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate is CC1CC(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2CN)CO1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is GZABQVVEJQZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-11-7-12(10-22-11)14(20)19-6-5-18(9-13(19)8-17)15(21)23-16(2,3)4/h11-13H,5-10,17H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 104979066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).