[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate

C9H11BrN4O3 — CID 167948988

IUPAC[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate
SMILESCn1nc(Br)c(C(=O)OC[C@H]2CCC(=O)N2)n1
InChIInChI=1S/C9H11BrN4O3/c1-14-12-7(8(10)13-14)9(16)17-4-5-2-3-6(15)11-5/h5H,2-4H2,1H3,(H,11,15)/t5-/m1/s1
InChIKeyNBLUBFVNHGHOKF-RXMQYKEDSA-N
MW303.12 g/mol
LogP0.01
Rot. Bonds3

About [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate

[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate (PubChem CID 167948988) has the molecular formula C9H11BrN4O3 and a molecular weight of 303.12 g/mol. Its IUPAC name is [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate
PubChem CID167948988
Molecular FormulaC9H11BrN4O3
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Name[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate
SMILESCn1nc(Br)c(C(=O)OC[C@H]2CCC(=O)N2)n1
InChIInChI=1S/C9H11BrN4O3/c1-14-12-7(8(10)13-14)9(16)17-4-5-2-3-6(15)11-5/h5H,2-4H2,1H3,(H,11,15)/t5-/m1/s1
InChIKeyNBLUBFVNHGHOKF-RXMQYKEDSA-N
XLogP0.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate?
The IUPAC name of [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate (CID 167948988) is [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate?
The canonical SMILES for [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate is Cn1nc(Br)c(C(=O)OC[C@H]2CCC(=O)N2)n1.
What is the InChIKey of [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate?
The InChIKey is NBLUBFVNHGHOKF-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11BrN4O3/c1-14-12-7(8(10)13-14)9(16)17-4-5-2-3-6(15)11-5/h5H,2-4H2,1H3,(H,11,15)/t5-/m1/s1.
What are the key properties of [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate?
[(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate has a molecular weight of 303.12 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxopyrrolidin-2-yl]methyl 5-bromo-2-methyltriazole-4-carboxylate is sourced from PubChem (CID 167948988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).