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

C15H23FN4O2 — CID 86329315

IUPACtert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2ncc(F)cn2)C1
InChIInChI=1S/C15H23FN4O2/c1-15(2,3)22-14(21)20-6-4-5-11(10-20)7-17-13-18-8-12(16)9-19-13/h8-9,11H,4-7,10H2,1-3H3,(H,17,18,19)/t11-/m0/s1
InChIKeyWXNOEBWCSCZDKY-NSHDSACASA-N
MW310.37 g/mol
LogP2.67
Rot. Bonds3

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

tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 86329315) has the molecular formula C15H23FN4O2 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID86329315
Molecular FormulaC15H23FN4O2
Molecular Weight310.37 g/mol
Exact Mass310.18
IUPAC Nametert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2ncc(F)cn2)C1
InChIInChI=1S/C15H23FN4O2/c1-15(2,3)22-14(21)20-6-4-5-11(10-20)7-17-13-18-8-12(16)9-19-13/h8-9,11H,4-7,10H2,1-3H3,(H,17,18,19)/t11-/m0/s1
InChIKeyWXNOEBWCSCZDKY-NSHDSACASA-N
XLogP2.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
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CID 95732016
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822716
tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822694
tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 124978162
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 86329315) is tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is WXNOEBWCSCZDKY-NSHDSACASA-N. The full InChI is InChI=1S/C15H23FN4O2/c1-15(2,3)22-14(21)20-6-4-5-11(10-20)7-17-13-18-8-12(16)9-19-13/h8-9,11H,4-7,10H2,1-3H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86329315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).