1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate

C18H25BrN2O4 — CID 89285207

IUPAC1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(c2cccc(Br)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-5-24-15(22)18(13-7-6-8-14(19)20-13)9-11-21(12-10-18)16(23)25-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyYLGKZEXLTRFJCA-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.68
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate (PubChem CID 89285207) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
PubChem CID89285207
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(c2cccc(Br)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-5-24-15(22)18(13-7-6-8-14(19)20-13)9-11-21(12-10-18)16(23)25-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyYLGKZEXLTRFJCA-UHFFFAOYSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
ethyl 1-[6-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylate
CID 165342758
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate (CID 89285207) is 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(c2cccc(Br)n2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate?
The InChIKey is YLGKZEXLTRFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-5-24-15(22)18(13-7-6-8-14(19)20-13)9-11-21(12-10-18)16(23)25-17(2,3)4/h6-8H,5,9-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 89285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).