tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate

C18H29N5O3 — CID 51114965

IUPACtert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nnc3n2CCC3)CC1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22-11-7-13(8-12-22)16(24)19-9-6-15-21-20-14-5-4-10-23(14)15/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyGYFGNGBWTSGELS-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.53
Rot. Bonds4

About tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 51114965) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID51114965
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nnc3n2CCC3)CC1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22-11-7-13(8-12-22)16(24)19-9-6-15-21-20-14-5-4-10-23(14)15/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyGYFGNGBWTSGELS-UHFFFAOYSA-N
XLogP1.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 51114965) is tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nnc3n2CCC3)CC1.
What is the InChIKey of tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is GYFGNGBWTSGELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22-11-7-13(8-12-22)16(24)19-9-6-15-21-20-14-5-4-10-23(14)15/h13H,4-12H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51114965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).