tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate

C16H33N3O3 — CID 107703016

IUPACtert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCCCO)C(CN)C1
InChIInChI=1S/C16H33N3O3/c1-16(2,3)22-15(21)19-10-9-18(14(12-17)13-19)8-6-4-5-7-11-20/h14,20H,4-13,17H2,1-3H3
InChIKeyRKHWRZBGCWIKGR-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.42
Rot. Bonds7

About tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate (PubChem CID 107703016) has the molecular formula C16H33N3O3 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
PubChem CID107703016
Molecular FormulaC16H33N3O3
Molecular Weight315.46 g/mol
Exact Mass315.25
IUPAC Nametert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCCCO)C(CN)C1
InChIInChI=1S/C16H33N3O3/c1-16(2,3)22-15(21)19-10-9-18(14(12-17)13-19)8-6-4-5-7-11-20/h14,20H,4-13,17H2,1-3H3
InChIKeyRKHWRZBGCWIKGR-UHFFFAOYSA-N
XLogP1.42
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
CID 103409239
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
CID 106450956
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
CID 157063103
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909318
tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
CID 167118845
tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101261817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate (CID 107703016) is tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCCCO)C(CN)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate?
The InChIKey is RKHWRZBGCWIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3/c1-16(2,3)22-15(21)19-10-9-18(14(12-17)13-19)8-6-4-5-7-11-20/h14,20H,4-13,17H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate is sourced from PubChem (CID 107703016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).