1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate

C19H31N3O4 — CID 90407835

IUPAC1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C19H31N3O4/c1-7-25-17(23)14-9-11-21(18(24)26-19(4,5)6)12-15(14)16-8-10-20-22(16)13(2)3/h8,10,13-15H,7,9,11-12H2,1-6H3
InChIKeyDMNMUJZJMBOCCX-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.37
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate (PubChem CID 90407835) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate
PubChem CID90407835
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C
InChIInChI=1S/C19H31N3O4/c1-7-25-17(23)14-9-11-21(18(24)26-19(4,5)6)12-15(14)16-8-10-20-22(16)13(2)3/h8,10,13-15H,7,9,11-12H2,1-6H3
InChIKeyDMNMUJZJMBOCCX-UHFFFAOYSA-N
XLogP3.37
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate (CID 90407835) is 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1ccnn1C(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate?
The InChIKey is DMNMUJZJMBOCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-7-25-17(23)14-9-11-21(18(24)26-19(4,5)6)12-15(14)16-8-10-20-22(16)13(2)3/h8,10,13-15H,7,9,11-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 90407835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).