tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

C15H22ClFN4O2 — CID 86667415

IUPACtert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)/t10-/m1/s1
InChIKeyBKRQKJJWYYPIOD-SNVBAGLBSA-N
MW344.82 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 86667415) has the molecular formula C15H22ClFN4O2 and a molecular weight of 344.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID86667415
Molecular FormulaC15H22ClFN4O2
Molecular Weight344.82 g/mol
Exact Mass344.14
IUPAC Nametert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)/t10-/m1/s1
InChIKeyBKRQKJJWYYPIOD-SNVBAGLBSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (CID 86667415) is tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is BKRQKJJWYYPIOD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).