tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine

C16H35N3O2 — CID 159911213

IUPACtert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
SMILESCCN(CC)CC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C10H20N2O2.C6H15N/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4-7(5-2)6-3/h8,11H,5-7H2,1-4H3;4-6H2,1-3H3/t8-;/m0./s1
InChIKeyNXEYUEZYZWNTHF-QRPNPIFTSA-N
MW301.48 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine

tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine (PubChem CID 159911213) has the molecular formula C16H35N3O2 and a molecular weight of 301.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine.

Molecular Properties

Compound Nametert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
PubChem CID159911213
Molecular FormulaC16H35N3O2
Molecular Weight301.48 g/mol
Exact Mass301.27
IUPAC Nametert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
SMILESCCN(CC)CC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C10H20N2O2.C6H15N/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4-7(5-2)6-3/h8,11H,5-7H2,1-4H3;4-6H2,1-3H3/t8-;/m0./s1
InChIKeyNXEYUEZYZWNTHF-QRPNPIFTSA-N
XLogP2.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)
CID 160591688
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
CID 154550884
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
3-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine
CID 89257050
hydroxymethyl 3-methylpiperazine-1-carboxylate
CID 118679153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine?
The IUPAC name of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine (CID 159911213) is tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine.
What is the SMILES notation for tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine?
The canonical SMILES for tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine is CCN(CC)CC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine?
The InChIKey is NXEYUEZYZWNTHF-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H20N2O2.C6H15N/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4-7(5-2)6-3/h8,11H,5-7H2,1-4H3;4-6H2,1-3H3/t8-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine?
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine has a molecular weight of 301.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine is sourced from PubChem (CID 159911213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).