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

C14H19ClFN3O2 — CID 52911128

IUPACtert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H19ClFN3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(16)8-17-12(15)18-11/h8-9H,4-7H2,1-3H3
InChIKeyNPCNFHIQKNJCDS-UHFFFAOYSA-N
MW315.78 g/mol
LogP3.38
Rot. Bonds1

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

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 52911128) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID52911128
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Nametert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H19ClFN3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(16)8-17-12(15)18-11/h8-9H,4-7H2,1-3H3
InChIKeyNPCNFHIQKNJCDS-UHFFFAOYSA-N
XLogP3.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.38
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)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate (CID 52911128) is tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is NPCNFHIQKNJCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(16)8-17-12(15)18-11/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 315.78 g/mol, XLogP of 3.38, 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-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 52911128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).