ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate

C17H25N5O4 — CID 134796290

IUPACethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3nnc(CNC(C)=O)n32)CC1
InChIInChI=1S/C17H25N5O4/c1-3-26-17(25)12-6-8-21(9-7-12)16(24)13-4-5-14-19-20-15(22(13)14)10-18-11(2)23/h12-13H,3-10H2,1-2H3,(H,18,23)
InChIKeyCILRQXFEVRLOJC-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.20
Rot. Bonds5

About ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 134796290) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID134796290
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nameethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3nnc(CNC(C)=O)n32)CC1
InChIInChI=1S/C17H25N5O4/c1-3-26-17(25)12-6-8-21(9-7-12)16(24)13-4-5-14-19-20-15(22(13)14)10-18-11(2)23/h12-13H,3-10H2,1-2H3,(H,18,23)
InChIKeyCILRQXFEVRLOJC-UHFFFAOYSA-N
XLogP0.20
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate (CID 134796290) is ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCc3nnc(CNC(C)=O)n32)CC1.
What is the InChIKey of ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is CILRQXFEVRLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-3-26-17(25)12-6-8-21(9-7-12)16(24)13-4-5-14-19-20-15(22(13)14)10-18-11(2)23/h12-13H,3-10H2,1-2H3,(H,18,23).
What are the key properties of ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(acetamidomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 134796290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).