2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate

C18H22N4O4 — CID 99803565

IUPAC2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCCn1cncn1
InChIInChI=1S/C18H22N4O4/c1-2-25-16-8-4-3-6-14(16)17(23)22-9-5-7-15(22)18(24)26-11-10-21-13-19-12-20-21/h3-4,6,8,12-13,15H,2,5,7,9-11H2,1H3/t15-/m0/s1
InChIKeyRNRRDBVNGDZXOM-HNNXBMFYSA-N
MW358.40 g/mol
LogP1.52
Rot. Bonds7

About 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate

2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 99803565) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID99803565
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCCn1cncn1
InChIInChI=1S/C18H22N4O4/c1-2-25-16-8-4-3-6-14(16)17(23)22-9-5-7-15(22)18(24)26-11-10-21-13-19-12-20-21/h3-4,6,8,12-13,15H,2,5,7,9-11H2,1H3/t15-/m0/s1
InChIKeyRNRRDBVNGDZXOM-HNNXBMFYSA-N
XLogP1.52
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate (CID 99803565) is 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate is CCOc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCCn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is RNRRDBVNGDZXOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-25-16-8-4-3-6-14(16)17(23)22-9-5-7-15(22)18(24)26-11-10-21-13-19-12-20-21/h3-4,6,8,12-13,15H,2,5,7,9-11H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate?
2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethyl (2S)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99803565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).