4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid

C13H16N4O3 — CID 67517173

IUPAC4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C13H16N4O3/c18-13(19)17-7-5-16(6-8-17)4-3-10-1-2-11-12(9-10)15-20-14-11/h1-2,9H,3-8H2,(H,18,19)
InChIKeyDOEOUXVMCKUORI-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.06
Rot. Bonds3

About 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid

4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid (PubChem CID 67517173) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid
PubChem CID67517173
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C13H16N4O3/c18-13(19)17-7-5-16(6-8-17)4-3-10-1-2-11-12(9-10)15-20-14-11/h1-2,9H,3-8H2,(H,18,19)
InChIKeyDOEOUXVMCKUORI-UHFFFAOYSA-N
XLogP1.06
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 15166395
4-(2-quinolin-6-ylethyl)piperazine-1-carboxylic acid
CID 118666820
8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045246
1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 57331242
4-[2-(4-phenylphenyl)ethyl]piperazine-1-carboxylic acid
CID 69459100
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
CID 69087479
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one
CID 118580006
5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one
CID 89012874
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 42241330

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid (CID 67517173) is 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCc2ccc3nonc3c2)CC1.
What is the InChIKey of 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is DOEOUXVMCKUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-13(19)17-7-5-16(6-8-17)4-3-10-1-2-11-12(9-10)15-20-14-11/h1-2,9H,3-8H2,(H,18,19).
What are the key properties of 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid?
4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67517173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).