tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate

C11H22N2O2 — CID 104976913

IUPACtert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
SMILESC[C@H]1CN(CC(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O2/c1-9-7-13(6-5-12-9)8-10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyKLNZOUVPAVNOLI-VIFPVBQESA-N
MW214.31 g/mol
LogP0.62
Rot. Bonds2

About tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate

tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate (PubChem CID 104976913) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
PubChem CID104976913
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nametert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
SMILESC[C@H]1CN(CC(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O2/c1-9-7-13(6-5-12-9)8-10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyKLNZOUVPAVNOLI-VIFPVBQESA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169
tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid
CID 174710259
tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
CID 115314315
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
tert-butyl 2-(3-hydroxypiperidin-1-yl)acetate
CID 60689789
tert-butyl 2-[3-(methylamino)pyrrolidin-1-yl]acetate
CID 115300552
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
tert-butyl 2-[3-(methylamino)piperidin-1-yl]acetate
CID 55138302
(3S)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine
CID 104976707
N-carbamoyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate (CID 104976913) is tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate is C[C@H]1CN(CC(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate?
The InChIKey is KLNZOUVPAVNOLI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9-7-13(6-5-12-9)8-10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate has a molecular weight of 214.31 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 104976913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).