tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate

C12H25N3O2 — CID 113366617

IUPACtert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CCN)CC1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)10-15-8-6-14(5-4-13)7-9-15/h4-10,13H2,1-3H3
InChIKeyCKMGIQQBRTYGKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.10
Rot. Bonds4

About tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate

tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate (PubChem CID 113366617) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
PubChem CID113366617
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CCN)CC1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)10-15-8-6-14(5-4-13)7-9-15/h4-10,13H2,1-3H3
InChIKeyCKMGIQQBRTYGKH-UHFFFAOYSA-N
XLogP-0.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 129271796
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
tert-butyl 2-[4-(aminomethyl)piperidin-1-yl]acetate;ethane
CID 142118025
tert-butyl 2-[4-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 54672343
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-1-en-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59865517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate (CID 113366617) is tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CCN)CC1.
What is the InChIKey of tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate?
The InChIKey is CKMGIQQBRTYGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)10-15-8-6-14(5-4-13)7-9-15/h4-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate?
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate has a molecular weight of 243.35 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 113366617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).