2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid

C14H16N4O3 — CID 61370126

IUPAC2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H16N4O3/c19-13(20)8-10-4-3-7-17(10)9-18-14(21)11-5-1-2-6-12(11)15-16-18/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)
InChIKeyQESCZMFLZCWYJJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.69
Rot. Bonds4

About 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61370126) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID61370126
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H16N4O3/c19-13(20)8-10-4-3-7-17(10)9-18-14(21)11-5-1-2-6-12(11)15-16-18/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)
InChIKeyQESCZMFLZCWYJJ-UHFFFAOYSA-N
XLogP0.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid (CID 61370126) is 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cn1nnc2ccccc2c1=O.
What is the InChIKey of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is QESCZMFLZCWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(20)8-10-4-3-7-17(10)9-18-14(21)11-5-1-2-6-12(11)15-16-18/h1-2,5-6,10H,3-4,7-9H2,(H,19,20).
What are the key properties of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).