ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate

C17H27N3O3 — CID 2813428

IUPACethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H27N3O3/c1-6-23-16(22)13-7-9-19(10-8-13)15(21)14-11-12(2)20(18-14)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyTYMRPLFNASJTPZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.36
Rot. Bonds3

About ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 2813428) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID2813428
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H27N3O3/c1-6-23-16(22)13-7-9-19(10-8-13)15(21)14-11-12(2)20(18-14)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyTYMRPLFNASJTPZ-UHFFFAOYSA-N
XLogP2.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate (CID 2813428) is ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)CC1.
What is the InChIKey of ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is TYMRPLFNASJTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-6-23-16(22)13-7-9-19(10-8-13)15(21)14-11-12(2)20(18-14)17(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2813428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).