methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate

C10H14N4O3 — CID 43422558

IUPACmethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O3/c1-17-10(16)8-3-2-4-14(8)9(15)5-13-7-11-6-12-13/h6-8H,2-5H2,1H3
InChIKeyUPKHGJNWPRLNGD-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.56
Rot. Bonds3

About methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 43422558) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID43422558
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Namemethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O3/c1-17-10(16)8-3-2-4-14(8)9(15)5-13-7-11-6-12-13/h6-8H,2-5H2,1H3
InChIKeyUPKHGJNWPRLNGD-UHFFFAOYSA-N
XLogP-0.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 43422558) is methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)Cn1cncn1.
What is the InChIKey of methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is UPKHGJNWPRLNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-17-10(16)8-3-2-4-14(8)9(15)5-13-7-11-6-12-13/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 238.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43422558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).