tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate

C18H26N2O5 — CID 164734743

IUPACtert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate
SMILESCOC(OC)c1cncc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-7-6-15(21)14(11-20)12-8-13(10-19-9-12)16(23-4)24-5/h8-10,14,16H,6-7,11H2,1-5H3
InChIKeyMUANYSKNYJHFCT-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate (PubChem CID 164734743) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate
PubChem CID164734743
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate
SMILESCOC(OC)c1cncc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-7-6-15(21)14(11-20)12-8-13(10-19-9-12)16(23-4)24-5/h8-10,14,16H,6-7,11H2,1-5H3
InChIKeyMUANYSKNYJHFCT-UHFFFAOYSA-N
XLogP2.67
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 90477201
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 3-(4-hydroxy-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 66724451
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 4-oxo-3-propan-2-yloxypiperidine-1-carboxylate
CID 67548859
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate (CID 164734743) is tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate is COC(OC)c1cncc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1.
What is the InChIKey of tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is MUANYSKNYJHFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-7-6-15(21)14(11-20)12-8-13(10-19-9-12)16(23-4)24-5/h8-10,14,16H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 164734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).