3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride

C15H20ClN3O4 — CID 68992539

IUPAC3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCNC(CCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C15H19N3O4.ClH/c19-14-10-22-13-4-2-1-3-12(13)18(14)7-5-11-9-17(15(20)21)8-6-16-11;/h1-4,11,16H,5-10H2,(H,20,21);1H
InChIKeyUICKRKXMMUTNMY-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.18
Rot. Bonds3

About 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride

3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 68992539) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID68992539
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCNC(CCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C15H19N3O4.ClH/c19-14-10-22-13-4-2-1-3-12(13)18(14)7-5-11-9-17(15(20)21)8-6-16-11;/h1-4,11,16H,5-10H2,(H,20,21);1H
InChIKeyUICKRKXMMUTNMY-UHFFFAOYSA-N
XLogP1.18
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-piperidin-2-ylethyl)-1,4-benzoxazin-3-one
CID 61348095
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68988961
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(3R)-3-[2-(3-phenylpyrazol-1-yl)ethyl]piperazine-1-carboxylic acid
CID 68985579
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120739668
(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid
CID 68988962

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride (CID 68992539) is 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride is Cl.O=C(O)N1CCNC(CCN2C(=O)COc3ccccc32)C1.
What is the InChIKey of 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is UICKRKXMMUTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c19-14-10-22-13-4-2-1-3-12(13)18(14)7-5-11-9-17(15(20)21)8-6-16-11;/h1-4,11,16H,5-10H2,(H,20,21);1H.
What are the key properties of 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 68992539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).