ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate

C11H17N5O3 — CID 55005655

IUPACethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H17N5O3/c1-2-19-10(18)8-4-3-5-16(8)9(17)6-15-7-13-11(12)14-15/h7-8H,2-6H2,1H3,(H2,12,14)
InChIKeyGPBNVQCHDXLTLG-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.59
Rot. Bonds4

About ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate

ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 55005655) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID55005655
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Nameethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H17N5O3/c1-2-19-10(18)8-4-3-5-16(8)9(17)6-15-7-13-11(12)14-15/h7-8H,2-6H2,1H3,(H2,12,14)
InChIKeyGPBNVQCHDXLTLG-UHFFFAOYSA-N
XLogP-0.59
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 55005655) is ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)Cn1cnc(N)n1.
What is the InChIKey of ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is GPBNVQCHDXLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-2-19-10(18)8-4-3-5-16(8)9(17)6-15-7-13-11(12)14-15/h7-8H,2-6H2,1H3,(H2,12,14).
What are the key properties of ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 267.29 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 55005655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).