tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate

C15H21ClFN3O2 — CID 89285209

IUPACtert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)8-12-11(17)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3
InChIKeyJYCXKYIBSGEWNU-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 89285209) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate
PubChem CID89285209
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Nametert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)8-12-11(17)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3
InChIKeyJYCXKYIBSGEWNU-UHFFFAOYSA-N
XLogP3.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate (CID 89285209) is tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2nc(Cl)ncc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is JYCXKYIBSGEWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)8-12-11(17)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89285209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).