tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate

C14H20ClN3O2 — CID 46839930

IUPACtert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-5-10(6-9-18)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3
InChIKeyQLZAPBRELYGZIY-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 46839930) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID46839930
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-5-10(6-9-18)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3
InChIKeyQLZAPBRELYGZIY-UHFFFAOYSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate
CID 87247424
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate (CID 46839930) is tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is QLZAPBRELYGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-5-10(6-9-18)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 297.79 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 46839930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).