tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate

C16H24ClN3O3 — CID 97173670

IUPACtert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COCc1ccnc(Cl)n1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-9-5-4-6-13(20)11-22-10-12-7-8-18-14(17)19-12/h7-8,13H,4-6,9-11H2,1-3H3/t13-/m0/s1
InChIKeyMCIBOPPUSDCHOC-ZDUSSCGKSA-N
MW341.84 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate (PubChem CID 97173670) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate
PubChem CID97173670
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COCc1ccnc(Cl)n1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-9-5-4-6-13(20)11-22-10-12-7-8-18-14(17)19-12/h7-8,13H,4-6,9-11H2,1-3H3/t13-/m0/s1
InChIKeyMCIBOPPUSDCHOC-ZDUSSCGKSA-N
XLogP3.44
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
tert-butyl 2-[(3-chloropyrazin-2-yl)methoxymethyl]piperidine-1-carboxylate
CID 71631813
tert-butyl (2R)-2-[(3-chloropyrazin-2-yl)methoxymethyl]piperidine-1-carboxylate
CID 97173673
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2S)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173570
tert-butyl (2R)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173569
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate (CID 97173670) is tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COCc1ccnc(Cl)n1.
What is the InChIKey of tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate?
The InChIKey is MCIBOPPUSDCHOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(21)20-9-5-4-6-13(20)11-22-10-12-7-8-18-14(17)19-12/h7-8,13H,4-6,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).