2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

C17H30N4O3 — CID 50972844

IUPAC2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCCn1c(CC2CCN(C(=O)OCC(C)(C)C)CC2)nn(C)c1=O
InChIInChI=1S/C17H30N4O3/c1-6-21-14(18-19(5)15(21)22)11-13-7-9-20(10-8-13)16(23)24-12-17(2,3)4/h13H,6-12H2,1-5H3
InChIKeyXGJOANRDCKEEMF-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.04
Rot. Bonds4

About 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 50972844) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
PubChem CID50972844
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCCn1c(CC2CCN(C(=O)OCC(C)(C)C)CC2)nn(C)c1=O
InChIInChI=1S/C17H30N4O3/c1-6-21-14(18-19(5)15(21)22)11-13-7-9-20(10-8-13)16(23)24-12-17(2,3)4/h13H,6-12H2,1-5H3
InChIKeyXGJOANRDCKEEMF-UHFFFAOYSA-N
XLogP2.04
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate (CID 50972844) is 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate is CCn1c(CC2CCN(C(=O)OCC(C)(C)C)CC2)nn(C)c1=O.
What is the InChIKey of 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is XGJOANRDCKEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-21-14(18-19(5)15(21)22)11-13-7-9-20(10-8-13)16(23)24-12-17(2,3)4/h13H,6-12H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 50972844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).