1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C12H11N3O4 — CID 168691482

IUPAC1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc3nonc23)C1
InChIInChI=1S/C12H11N3O4/c16-10-4-8(12(17)18)6-15(10)5-7-2-1-3-9-11(7)14-19-13-9/h1-3,8H,4-6H2,(H,17,18)
InChIKeyBSGDKLRVROZRNV-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.66
Rot. Bonds3

About 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691482) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691482
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc3nonc23)C1
InChIInChI=1S/C12H11N3O4/c16-10-4-8(12(17)18)6-15(10)5-7-2-1-3-9-11(7)14-19-13-9/h1-3,8H,4-6H2,(H,17,18)
InChIKeyBSGDKLRVROZRNV-UHFFFAOYSA-N
XLogP0.66
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501691
1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691481
(3S)-5-oxo-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95142649
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192727
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683234
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106033262
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691482) is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2cccc3nonc23)C1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BSGDKLRVROZRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10-4-8(12(17)18)6-15(10)5-7-2-1-3-9-11(7)14-19-13-9/h1-3,8H,4-6H2,(H,17,18).
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).