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

C19H28ClFN4O2 — CID 24959603

IUPACtert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h12-14H,4-11H2,1-3H3
InChIKeyGSOFZIGOJFHYHP-UHFFFAOYSA-N
MW398.91 g/mol
LogP4.13
Rot. Bonds2

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

tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 24959603) has the molecular formula C19H28ClFN4O2 and a molecular weight of 398.91 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID24959603
Molecular FormulaC19H28ClFN4O2
Molecular Weight398.91 g/mol
Exact Mass398.19
IUPAC Nametert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h12-14H,4-11H2,1-3H3
InChIKeyGSOFZIGOJFHYHP-UHFFFAOYSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 24959603) is tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is GSOFZIGOJFHYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O2/c1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h12-14H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 398.91 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24959603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).