2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid

C10H14N6O4 — CID 106191620

IUPAC2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2CNC(=O)C2)nn1
InChIInChI=1S/C10H14N6O4/c17-8-1-6(2-11-8)13-10(20)12-3-7-4-16(15-14-7)5-9(18)19/h4,6H,1-3,5H2,(H,11,17)(H,18,19)(H2,12,13,20)
InChIKeyHOHGFAQWGMELGD-UHFFFAOYSA-N
MW282.26 g/mol
LogP-1.95
Rot. Bonds5

About 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 106191620) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID106191620
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2CNC(=O)C2)nn1
InChIInChI=1S/C10H14N6O4/c17-8-1-6(2-11-8)13-10(20)12-3-7-4-16(15-14-7)5-9(18)19/h4,6H,1-3,5H2,(H,11,17)(H,18,19)(H2,12,13,20)
InChIKeyHOHGFAQWGMELGD-UHFFFAOYSA-N
XLogP-1.95
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.95
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-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid (CID 106191620) is 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NC2CNC(=O)C2)nn1.
What is the InChIKey of 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is HOHGFAQWGMELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4/c17-8-1-6(2-11-8)13-10(20)12-3-7-4-16(15-14-7)5-9(18)19/h4,6H,1-3,5H2,(H,11,17)(H,18,19)(H2,12,13,20).
What are the key properties of 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 282.26 g/mol, XLogP of -1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 106191620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).