tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate

C17H26ClN3O3 — CID 71631096

IUPACtert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCOCc2ccnc(Cl)n2)C1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-4-5-13(11-21)7-10-23-12-14-6-8-19-15(18)20-14/h6,8,13H,4-5,7,9-12H2,1-3H3
InChIKeyLFDIAFJFPVFFOR-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 71631096) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
PubChem CID71631096
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Nametert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCOCc2ccnc(Cl)n2)C1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-4-5-13(11-21)7-10-23-12-14-6-8-19-15(18)20-14/h6,8,13H,4-5,7,9-12H2,1-3H3
InChIKeyLFDIAFJFPVFFOR-UHFFFAOYSA-N
XLogP3.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97172108
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236
tert-butyl (3R)-3-[2-(2-oxo-2-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 97172184
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate
CID 97173670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate (CID 71631096) is tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCOCc2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is LFDIAFJFPVFFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-9-4-5-13(11-21)7-10-23-12-14-6-8-19-15(18)20-14/h6,8,13H,4-5,7,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 355.87 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).