tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate

C15H22F2N4O3 — CID 156511765

IUPACtert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C15H22F2N4O3/c1-15(2,3)24-14(23)21-5-4-9(10(22)7-21)6-18-13-11(16)12(17)19-8-20-13/h8-10,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,10+/m0/s1
InChIKeyPNYKZHUSEWFNPM-VHSXEESVSA-N
MW344.36 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 156511765) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID156511765
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Nametert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C15H22F2N4O3/c1-15(2,3)24-14(23)21-5-4-9(10(22)7-21)6-18-13-11(16)12(17)19-8-20-13/h8-10,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,10+/m0/s1
InChIKeyPNYKZHUSEWFNPM-VHSXEESVSA-N
XLogP1.78
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 156511765) is tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is PNYKZHUSEWFNPM-VHSXEESVSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-15(2,3)24-14(23)21-5-4-9(10(22)7-21)6-18-13-11(16)12(17)19-8-20-13/h8-10,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 156511765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).