2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C11H16N6O4 — CID 115458743

IUPAC2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCC2CCC(=O)N2)nn1
InChIInChI=1S/C11H16N6O4/c18-9-2-1-7(14-9)3-12-11(21)13-4-8-5-17(16-15-8)6-10(19)20/h5,7H,1-4,6H2,(H,14,18)(H,19,20)(H2,12,13,21)
InChIKeyFHHFQIMPYCCSKT-UHFFFAOYSA-N
MW296.29 g/mol
LogP-1.56
Rot. Bonds6

About 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458743) has the molecular formula C11H16N6O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458743
Molecular FormulaC11H16N6O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCC2CCC(=O)N2)nn1
InChIInChI=1S/C11H16N6O4/c18-9-2-1-7(14-9)3-12-11(21)13-4-8-5-17(16-15-8)6-10(19)20/h5,7H,1-4,6H2,(H,14,18)(H,19,20)(H2,12,13,21)
InChIKeyFHHFQIMPYCCSKT-UHFFFAOYSA-N
XLogP-1.56
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458743) is 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NCC2CCC(=O)N2)nn1.
What is the InChIKey of 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is FHHFQIMPYCCSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4/c18-9-2-1-7(14-9)3-12-11(21)13-4-8-5-17(16-15-8)6-10(19)20/h5,7H,1-4,6H2,(H,14,18)(H,19,20)(H2,12,13,21).
What are the key properties of 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 296.29 g/mol, XLogP of -1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).